CID 476336

(2s)-3-cyclohexyl-2-[[2-[[2-[[(1s)-1-(cyclohexylmethyl)-2-hydroxy-2-oxo-ethyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]propanoic acid

Structural Information

Molecular Formula
C32H40N2O6S2
SMILES
C1CCC(CC1)C[C@@H](C(=O)O)NC(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)N[C@@H](CC4CCCCC4)C(=O)O
InChI
InChI=1S/C32H40N2O6S2/c35-29(33-25(31(37)38)19-21-11-3-1-4-12-21)23-15-7-9-17-27(23)41-42-28-18-10-8-16-24(28)30(36)34-26(32(39)40)20-22-13-5-2-6-14-22/h7-10,15-18,21-22,25-26H,1-6,11-14,19-20H2,(H,33,35)(H,34,36)(H,37,38)(H,39,40)/t25-,26-/m0/s1
InChIKey
AARLIHWTDFVZDV-UIOOFZCWSA-N
Compound name
(2S)-2-[[2-[[2-[[(1S)-1-carboxy-2-cyclohexylethyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-3-cyclohexylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

612.2328 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.24008 233.3
[M+Na]+ 635.22202 225.0
[M-H]- 611.22552 236.8
[M+NH4]+ 630.26662 231.1
[M+K]+ 651.19596 220.5
[M+H-H2O]+ 595.23006 223.8
[M+HCOO]- 657.23100 230.5
[M+CH3COO]- 671.24665 258.1
[M+Na-2H]- 633.20747 226.9
[M]+ 612.23225 226.5
[M]- 612.23335 226.5
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.