CID 172638724

Apl180

Structural Information

Molecular Formula
C114H156N24O28
SMILES
C[C@@H](C(=O)NC(CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)NC(CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NC(C(C)C)C(=O)N[C@@H](C)C(=O)NC(CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NC(CC3=CC=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)NC(CCC(=O)O)C(=O)N[C@@H](C)C(=O)NC(CC4=CC=CC=C4)C(=O)N)NC(=O)C(CCCCN)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)C(CC6=CNC7=CC=CC=C76)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C114H156N24O28/c1-64(2)96(114(166)123-67(5)98(150)125-83(48-50-93(143)144)105(157)126-80(41-23-27-53-117)104(156)133-86(57-71-33-15-9-16-34-71)107(159)128-79(40-22-26-52-116)103(155)130-82(47-49-92(141)142)102(154)122-65(3)99(151)131-84(97(119)149)55-69-29-11-7-12-30-69)138-106(158)81(42-24-28-54-118)129-113(165)91(62-95(147)148)137-110(162)88(59-73-43-45-75(140)46-44-73)134-109(161)85(56-70-31-13-8-14-32-70)132-100(152)66(4)121-101(153)78(39-21-25-51-115)127-108(160)87(58-72-35-17-10-18-36-72)135-111(163)89(60-74-63-120-77-38-20-19-37-76(74)77)136-112(164)90(61-94(145)146)124-68(6)139/h7-20,29-38,43-46,63-67,78-91,96,120,140H,21-28,39-42,47-62,115-118H2,1-6H3,(H2,119,149)(H,121,153)(H,122,154)(H,123,166)(H,124,139)(H,125,150)(H,126,157)(H,127,160)(H,128,159)(H,129,165)(H,130,155)(H,131,151)(H,132,152)(H,133,156)(H,134,161)(H,135,163)(H,136,164)(H,137,162)(H,138,158)(H,141,142)(H,143,144)(H,145,146)(H,147,148)/t65-,66-,67-,78?,79-,80-,81-,82?,83?,84?,85?,86?,87-,88-,89?,90-,91?,96?/m0/s1
InChIKey
ZKKBZMXTFBAQLP-MPDAPRRVSA-N
Compound name
4-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(2S)-6-amino-1-[[1-[[(2S)-6-amino-1-[[1-[[(2S)-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

27
References

686
Patents

2309.152 Da
Monoisotopic Mass

-8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2310.1593 409.7
[M+Na]+ 2332.1412 388.5
[M-H]- 2308.1447 414.5
[M+NH4]+ 2327.1858 398.6
[M+K]+ 2348.1152 390.9
[M+H-H2O]+ 2292.1493 376.0
[M+HCOO]- 2354.1502 393.8
[M+CH3COO]- 2368.1659 391.1
[M+Na-2H]- 2330.1267 436.7
[M]+ 2309.1515 356.2
[M]- 2309.1525 356.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.