CID 493940

(1r,2r)-2-({(s)-[(2-carboxy-ethyl)-(2,2-diphenyl-ethyl)-carbamoyl]-phenyl-methyl}-carbamoyl)-cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C33H36N2O6
SMILES
C1CC[C@H]([C@@H](C1)C(=O)N[C@@H](C2=CC=CC=C2)C(=O)N(CCC(=O)O)CC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)O
InChI
InChI=1S/C33H36N2O6/c36-29(37)20-21-35(22-28(23-12-4-1-5-13-23)24-14-6-2-7-15-24)32(39)30(25-16-8-3-9-17-25)34-31(38)26-18-10-11-19-27(26)33(40)41/h1-9,12-17,26-28,30H,10-11,18-22H2,(H,34,38)(H,36,37)(H,40,41)/t26-,27-,30+/m1/s1
InChIKey
SVRLWFGIXYPROK-ZKKGZRQESA-N
Compound name
(1R,2R)-2-[[(1S)-2-[2-carboxyethyl(2,2-diphenylethyl)amino]-2-oxo-1-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

556.2573 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.26458 230.3
[M+Na]+ 579.24652 224.1
[M-H]- 555.25002 237.7
[M+NH4]+ 574.29112 229.8
[M+K]+ 595.22046 222.4
[M+H-H2O]+ 539.25456 218.3
[M+HCOO]- 601.25550 241.4
[M+CH3COO]- 615.27115 254.9
[M+Na-2H]- 577.23197 223.8
[M]+ 556.25675 224.5
[M]- 556.25785 224.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.