CID 166642524

143147-75-5

Structural Information

Molecular Formula
C63H73N11O18
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CC(=C(C=C4)O)[N+](=O)[O-])C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)C5=CC=CC=C5N
InChI
InChI=1S/C63H73N11O18/c1-34(2)53(62(88)71-46(30-39-20-12-7-13-21-39)60(86)70-47(61(87)72-48(63(89)90)33-52(78)79)31-40-24-26-50(75)49(32-40)74(91)92)73-57(83)43(25-27-51(76)77)67-59(85)45(29-38-18-10-6-11-19-38)69-55(81)36(4)66-58(84)44(28-37-16-8-5-9-17-37)68-54(80)35(3)65-56(82)41-22-14-15-23-42(41)64/h5-24,26,32,34-36,43-48,53,75H,25,27-31,33,64H2,1-4H3,(H,65,82)(H,66,84)(H,67,85)(H,68,80)(H,69,81)(H,70,86)(H,71,88)(H,72,87)(H,73,83)(H,76,77)(H,78,79)(H,89,90)/t35-,36-,43-,44-,45-,46-,47-,48-,53-/m0/s1
InChIKey
GGFWDXWGSVJEBX-XMJIKGBQSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminobenzoyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1271.5135 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1272.5208 332.4
[M+Na]+ 1294.5027 326.2
[M-H]- 1270.5062 345.8
[M+NH4]+ 1289.5473 335.3
[M+K]+ 1310.4767 323.4
[M+H-H2O]+ 1254.5108 304.3
[M+HCOO]- 1316.5117 333.8
[M+CH3COO]- 1330.5274 334.4
[M+Na-2H]- 1292.4882 385.2
[M]+ 1271.5130 376.7
[M]- 1271.5140 376.7
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.