CID 497568

(4s)-4-[[(2s)-2-[(4-hydroxy-4-oxo-butanoyl)amino]-3,3-diphenyl-propanoyl]amino]-5-[[(1s)-2-[[(1r)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-oxo-1-(4-phenylphenyl)ethyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C41H42N4O10S
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)[C@@H](C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)CCC(=O)O
InChI
InChI=1S/C41H42N4O10S/c46-32(21-23-34(49)50)44-37(35(27-12-6-2-7-13-27)28-14-8-3-9-15-28)40(53)42-30(20-22-33(47)48)38(51)45-36(39(52)43-31(24-56)41(54)55)29-18-16-26(17-19-29)25-10-4-1-5-11-25/h1-19,30-31,35-37,56H,20-24H2,(H,42,53)(H,43,52)(H,44,46)(H,45,51)(H,47,48)(H,49,50)(H,54,55)/t30-,31-,36-,37-/m0/s1
InChIKey
RVZAPFVGDJORNY-JKUGMWFDSA-N
Compound name
(4S)-4-[[(2S)-2-(3-carboxypropanoylamino)-3,3-diphenylpropanoyl]amino]-5-[[(1S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-2-oxo-1-(4-phenylphenyl)ethyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

782.26215 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.26943 269.1
[M+Na]+ 805.25137 274.5
[M-H]- 781.25487 276.3
[M+NH4]+ 800.29597 274.6
[M+K]+ 821.22531 264.4
[M+H-H2O]+ 765.25941 246.3
[M+HCOO]- 827.26035 275.2
[M+CH3COO]- 841.27600 295.0
[M+Na-2H]- 803.23682 301.5
[M]+ 782.26160 318.5
[M]- 782.26270 318.5
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.