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
trans-(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

literature stripe

Patent stripe

patents stripe