CID 16130716

Ac-(s-carboxy-methyl)-cys-phe-ala-tyr-ile-ala-arg-pro-leu-pro-arg-ala-his-ile-lys-glu-nh2

Structural Information

Molecular Formula
C91H142N26O22S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CN=CN3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CSCC(=O)O)NC(=O)C
InChI
InChI=1S/C91H142N26O22S/c1-11-49(5)72(114-81(131)64(42-56-29-31-58(119)32-30-56)110-76(126)52(8)103-80(130)63(41-55-22-14-13-15-23-55)112-83(133)67(105-54(10)118)45-140-46-71(122)123)86(136)104-53(9)75(125)109-62(26-19-37-100-91(96)97)88(138)116-38-20-28-69(116)85(135)113-66(40-48(3)4)89(139)117-39-21-27-68(117)84(134)107-61(25-18-36-99-90(94)95)78(128)102-51(7)77(127)111-65(43-57-44-98-47-101-57)82(132)115-73(50(6)12-2)87(137)108-60(24-16-17-35-92)79(129)106-59(74(93)124)33-34-70(120)121/h13-15,22-23,29-32,44,47-53,59-69,72-73,119H,11-12,16-21,24-28,33-43,45-46,92H2,1-10H3,(H2,93,124)(H,98,101)(H,102,128)(H,103,130)(H,104,136)(H,105,118)(H,106,129)(H,107,134)(H,108,137)(H,109,125)(H,110,126)(H,111,127)(H,112,133)(H,113,135)(H,114,131)(H,115,132)(H,120,121)(H,122,123)(H4,94,95,99)(H4,96,97,100)/t49-,50-,51-,52-,53-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,72-,73-/m0/s1
InChIKey
DJPDZZPNUFQCAZ-SSNFSROLSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(carboxymethylsulfanyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-6-aminohexanoyl]amino]-5-amino-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1983.0513 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1984.0586 431.4
[M+Na]+ 2006.0405 410.4
[M-H]- 1982.0440 435.8
[M+NH4]+ 2001.0851 421.6
[M+K]+ 2022.0145 415.3
[M+H-H2O]+ 1966.0486 398.2
[M+HCOO]- 2028.0495 416.1
[M+CH3COO]- 2042.0652 413.0
[M+Na-2H]- 2004.0260 459.4
[M]+ 1983.0508 399.1
[M]- 1983.0518 399.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.