CID 497582

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

Structural Information

Molecular Formula
C34H40N4O12
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)CCCC(=O)O
InChI
InChI=1S/C34H40N4O12/c39-24(12-7-13-25(40)41)37-29(28(20-8-3-1-4-9-20)21-10-5-2-6-11-21)32(48)36-22(14-16-26(42)43)30(46)35-23(15-17-27(44)45)31(47)38-34(18-19-34)33(49)50/h1-6,8-11,22-23,28-29H,7,12-19H2,(H,35,46)(H,36,48)(H,37,39)(H,38,47)(H,40,41)(H,42,43)(H,44,45)(H,49,50)/t22-,23-,29-/m0/s1
InChIKey
QYUQOWQRLMTZAT-BOSRLCDASA-N
Compound name
1-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-2-(4-carboxybutanoylamino)-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

696.2643 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.27158 229.8
[M+Na]+ 719.25352 232.7
[M-H]- 695.25702 234.6
[M+NH4]+ 714.29812 233.2
[M+K]+ 735.22746 224.2
[M+H-H2O]+ 679.26156 206.7
[M+HCOO]- 741.26250 234.9
[M+CH3COO]- 755.27815 278.8
[M+Na-2H]- 717.23897 262.9
[M]+ 696.26375 262.3
[M]- 696.26485 262.3
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.