CID 477682

Nh2-y-d-(nh2-phenyl-3-co)-y-(nh2-phenyl-3-co)-e-oh

Structural Information

Molecular Formula
C41H42N6O13
SMILES
C1=CC(=CC(=C1)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)C3=CC(=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C41H42N6O13/c42-30(17-22-7-11-28(48)12-8-22)38(56)47-33(21-35(52)53)40(58)44-27-6-2-4-25(20-27)37(55)46-32(18-23-9-13-29(49)14-10-23)39(57)43-26-5-1-3-24(19-26)36(54)45-31(41(59)60)15-16-34(50)51/h1-14,19-20,30-33,48-49H,15-18,21,42H2,(H,43,57)(H,44,58)(H,45,54)(H,46,55)(H,47,56)(H,50,51)(H,52,53)(H,59,60)/t30-,31-,32-,33-/m0/s1
InChIKey
YVEUNKIIORTBMQ-YRCZKMHPSA-N
Compound name
(2S)-2-[[3-[[(2S)-2-[[3-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

826.281 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.28828 276.5
[M+Na]+ 849.27022 277.7
[M-H]- 825.27372 282.8
[M+NH4]+ 844.31482 280.2
[M+K]+ 865.24416 272.2
[M+H-H2O]+ 809.27826 252.7
[M+HCOO]- 871.27920 280.6
[M+CH3COO]- 885.29485 283.1
[M+Na-2H]- 847.25567 312.4
[M]+ 826.28045 316.8
[M]- 826.28155 316.8
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.