CID 493946

(1r,2r)-2-({(s)-1-(4-bromo-phenyl)-1-[(2-carboxy-ethyl)-(3,3-diphenyl-propyl)-carbamoyl]-methyl}-carbamoyl)-cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C34H37BrN2O6
SMILES
C1CC[C@H]([C@@H](C1)C(=O)N[C@@H](C2=CC=C(C=C2)Br)C(=O)N(CCC(C3=CC=CC=C3)C4=CC=CC=C4)CCC(=O)O)C(=O)O
InChI
InChI=1S/C34H37BrN2O6/c35-26-17-15-25(16-18-26)31(36-32(40)28-13-7-8-14-29(28)34(42)43)33(41)37(22-20-30(38)39)21-19-27(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-12,15-18,27-29,31H,7-8,13-14,19-22H2,(H,36,40)(H,38,39)(H,42,43)/t28-,29-,31+/m1/s1
InChIKey
WIJJKMAQERIGLW-XQKNLLDYSA-N
Compound name
trans-(1R,2R)-2-[[(1S)-1-(4-bromophenyl)-2-[2-carboxyethyl(3,3-diphenylpropyl)amino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

648.1835 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.19078 244.8
[M+Na]+ 671.17272 240.8
[M-H]- 647.17622 253.7
[M+NH4]+ 666.21732 245.1
[M+K]+ 687.14666 231.8
[M+H-H2O]+ 631.18076 238.7
[M+HCOO]- 693.18170 253.1
[M+CH3COO]- 707.19735 263.2
[M+Na-2H]- 669.15817 237.7
[M]+ 648.18295 257.7
[M]- 648.18405 257.7
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