CID 497555

(2r)-2-((2s)-2-{(2s)-2-[(2s)-2-(3-carboxypropanoylamino)-2-cyclohexylacetylamino]-4-carbamoylbutanoylamino}-2-(4-phenylphenyl)acetylamino)-3-sulfanylpropanoic acid

Structural Information

Molecular Formula
C34H43N5O9S
SMILES
C1CCC(CC1)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C2=CC=C(C=C2)C3=CC=CC=C3)C(=O)N[C@@H](CS)C(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C34H43N5O9S/c35-26(40)16-15-24(36-32(45)29(22-9-5-2-6-10-22)38-27(41)17-18-28(42)43)31(44)39-30(33(46)37-25(19-49)34(47)48)23-13-11-21(12-14-23)20-7-3-1-4-8-20/h1,3-4,7-8,11-14,22,24-25,29-30,49H,2,5-6,9-10,15-19H2,(H2,35,40)(H,36,45)(H,37,46)(H,38,41)(H,39,44)(H,42,43)(H,47,48)/t24-,25-,29-,30-/m0/s1
InChIKey
OFWHBFZAZILGPS-RCYOKLDESA-N
Compound name
4-[[(1S)-2-[[(2S)-5-amino-1-[[(1S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-2-oxo-1-(4-phenylphenyl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

697.27814 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.28542 256.7
[M+Na]+ 720.26736 259.1
[M-H]- 696.27086 260.5
[M+NH4]+ 715.31196 260.4
[M+K]+ 736.24130 253.0
[M+H-H2O]+ 680.27540 235.3
[M+HCOO]- 742.27634 261.4
[M+CH3COO]- 756.29199 285.8
[M+Na-2H]- 718.25281 290.4
[M]+ 697.27759 298.1
[M]- 697.27869 298.1
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.