CID 476375

(4r)-5-cyclohexyl-4-[[2-[[2-[[(1r)-1-(cyclohexylmethyl)-4-hydroxy-4-oxo-butyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoic acid

Structural Information

Molecular Formula
C36H48N2O6S2
SMILES
C1CCC(CC1)C[C@@H](CCC(=O)O)NC(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)N[C@H](CCC(=O)O)CC4CCCCC4
InChI
InChI=1S/C36H48N2O6S2/c39-33(40)21-19-27(23-25-11-3-1-4-12-25)37-35(43)29-15-7-9-17-31(29)45-46-32-18-10-8-16-30(32)36(44)38-28(20-22-34(41)42)24-26-13-5-2-6-14-26/h7-10,15-18,25-28H,1-6,11-14,19-24H2,(H,37,43)(H,38,44)(H,39,40)(H,41,42)/t27-,28-/m1/s1
InChIKey
UKMSEDCZCPXCIR-VSGBNLITSA-N
Compound name
(4R)-4-[[2-[[2-[[(2R)-4-carboxy-1-cyclohexylbutan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-5-cyclohexylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

668.29535 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.30263 247.2
[M+Na]+ 691.28457 237.0
[M-H]- 667.28807 249.6
[M+NH4]+ 686.32917 242.6
[M+K]+ 707.25851 231.9
[M+H-H2O]+ 651.29261 237.0
[M+HCOO]- 713.29355 243.0
[M+CH3COO]- 727.30920 268.7
[M+Na-2H]- 689.27002 239.4
[M]+ 668.29480 241.5
[M]- 668.29590 241.5
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

No patent data available for this compound.