CID 497581

1-[[(2s)-5-hydroxy-2-[[(2s)-5-hydroxy-2-[[(2s)-2-[(4-hydroxy-4-oxo-butanoyl)amino]-3,3-diphenyl-propanoyl]amino]-5-oxo-pentanoyl]amino]-5-oxo-pentanoyl]amino]cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C33H38N4O12
SMILES
C1CC1(C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C2=CC=CC=C2)C3=CC=CC=C3)NC(=O)CCC(=O)O
InChI
InChI=1S/C33H38N4O12/c38-23(13-16-26(43)44)36-28(27(19-7-3-1-4-8-19)20-9-5-2-6-10-20)31(47)35-21(11-14-24(39)40)29(45)34-22(12-15-25(41)42)30(46)37-33(17-18-33)32(48)49/h1-10,21-22,27-28H,11-18H2,(H,34,45)(H,35,47)(H,36,38)(H,37,46)(H,39,40)(H,41,42)(H,43,44)(H,48,49)/t21-,22-,28-/m0/s1
InChIKey
JHXRPWHYOGKEAN-VPYPWEPUSA-N
Compound name
1-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-2-(3-carboxypropanoylamino)-3,3-diphenylpropanoyl]amino]butanoyl]amino]butanoyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

682.2486 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.25588 227.1
[M+Na]+ 705.23782 230.0
[M-H]- 681.24132 231.9
[M+NH4]+ 700.28242 230.6
[M+K]+ 721.21176 221.6
[M+H-H2O]+ 665.24586 204.1
[M+HCOO]- 727.24680 232.2
[M+CH3COO]- 741.26245 276.4
[M+Na-2H]- 703.22327 260.1
[M]+ 682.24805 259.6
[M]- 682.24915 259.6
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.