CID 477684

Nh2-y-d-(nh2-phenyl-3-och2co)-y-(nh2-phenyl-3-co)-e-oh

Structural Information

Molecular Formula
C42H44N6O14
SMILES
C1=CC=C(C(=C1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)N)OCC(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)NC4=CC=CC(=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C42H44N6O14/c43-29(18-23-8-12-27(49)13-9-23)39(57)48-33(21-37(54)55)41(59)46-30-6-1-2-7-34(30)62-22-35(51)45-32(19-24-10-14-28(50)15-11-24)40(58)44-26-5-3-4-25(20-26)38(56)47-31(42(60)61)16-17-36(52)53/h1-15,20,29,31-33,49-50H,16-19,21-22,43H2,(H,44,58)(H,45,51)(H,46,59)(H,47,56)(H,48,57)(H,52,53)(H,54,55)(H,60,61)/t29-,31-,32-,33-/m0/s1
InChIKey
MOHVNMAFZLQHSS-BBXFGWPUSA-N
Compound name
(2S)-2-[[3-[[(2S)-2-[[2-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]phenoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

856.29156 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.29884 281.4
[M+Na]+ 879.28078 282.0
[M-H]- 855.28428 287.6
[M+NH4]+ 874.32538 284.7
[M+K]+ 895.25472 276.5
[M+H-H2O]+ 839.28882 257.4
[M+HCOO]- 901.28976 285.0
[M+CH3COO]- 915.30541 287.5
[M+Na-2H]- 877.26623 317.0
[M]+ 856.29101 319.9
[M]- 856.29211 319.9
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.