CID 497566

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

Structural Information

Molecular Formula
C35H44N4O10S
SMILES
C1CCC(CC1)[C@@H](C(=O)N[C@@H](CS)C(=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/C35H44N4O10S/c40-26(17-19-28(43)44)38-31(29(21-10-4-1-5-11-21)22-12-6-2-7-13-22)34(47)36-24(16-18-27(41)42)32(45)39-30(23-14-8-3-9-15-23)33(46)37-25(20-50)35(48)49/h1-2,4-7,10-13,23-25,29-31,50H,3,8-9,14-20H2,(H,36,47)(H,37,46)(H,38,40)(H,39,45)(H,41,42)(H,43,44)(H,48,49)/t24-,25-,30-,31-/m0/s1
InChIKey
NMWVTNQDQLHCPY-FRGOEROOSA-N
Compound name
(4S)-4-[[(2S)-2-(3-carboxypropanoylamino)-3,3-diphenylpropanoyl]amino]-5-[[(1S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-cyclohexyl-2-oxoethyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

712.27783 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.28511 255.1
[M+Na]+ 735.26705 257.2
[M-H]- 711.27055 259.5
[M+NH4]+ 730.31165 258.8
[M+K]+ 751.24099 249.9
[M+H-H2O]+ 695.27509 233.2
[M+HCOO]- 757.27603 259.8
[M+CH3COO]- 771.29168 283.1
[M+Na-2H]- 733.25250 287.5
[M]+ 712.27728 295.8
[M]- 712.27838 295.8
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.