CID 497565

(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]-1-(2-naphthylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C40H42N4O10S
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3=CC4=CC=CC=C4C=C3)C(=O)N[C@@H](CS)C(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C40H42N4O10S/c45-32(18-20-34(48)49)44-36(35(26-10-3-1-4-11-26)27-12-5-2-6-13-27)39(52)41-29(17-19-33(46)47)37(50)42-30(38(51)43-31(23-55)40(53)54)22-24-15-16-25-9-7-8-14-28(25)21-24/h1-16,21,29-31,35-36,55H,17-20,22-23H2,(H,41,52)(H,42,50)(H,43,51)(H,44,45)(H,46,47)(H,48,49)(H,53,54)/t29-,30-,31-,36-/m0/s1
InChIKey
SJGRMTWAMNSTFF-MSMWPWNWSA-N
Compound name
(4S)-4-[[(2S)-2-(3-carboxypropanoylamino)-3,3-diphenylpropanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

770.26215 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.26943 264.6
[M+Na]+ 793.25137 269.2
[M-H]- 769.25487 271.0
[M+NH4]+ 788.29597 269.7
[M+K]+ 809.22531 260.1
[M+H-H2O]+ 753.25941 242.8
[M+HCOO]- 815.26035 270.5
[M+CH3COO]- 829.27600 294.2
[M+Na-2H]- 791.23682 296.7
[M]+ 770.26160 312.6
[M]- 770.26270 312.6
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.