CID 476343

(2s)-2-[[2-[[2-[[(1s)-1-carboxy-3-cyclohexyl-propyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-cyclohexyl-butanoic acid

Structural Information

Molecular Formula
C34H44N2O6S2
SMILES
C1CCC(CC1)CC[C@@H](C(=O)O)NC(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)N[C@@H](CCC4CCCCC4)C(=O)O
InChI
InChI=1S/C34H44N2O6S2/c37-31(35-27(33(39)40)21-19-23-11-3-1-4-12-23)25-15-7-9-17-29(25)43-44-30-18-10-8-16-26(30)32(38)36-28(34(41)42)22-20-24-13-5-2-6-14-24/h7-10,15-18,23-24,27-28H,1-6,11-14,19-22H2,(H,35,37)(H,36,38)(H,39,40)(H,41,42)/t27-,28-/m0/s1
InChIKey
DAGWBBCDRSEZOX-NSOVKSMOSA-N
Compound name
(2S)-2-[[2-[[2-[[(1S)-1-carboxy-3-cyclohexylpropyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-cyclohexylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

640.2641 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.27138 240.3
[M+Na]+ 663.25332 231.1
[M-H]- 639.25682 243.3
[M+NH4]+ 658.29792 236.9
[M+K]+ 679.22726 226.3
[M+H-H2O]+ 623.26136 230.5
[M+HCOO]- 685.26230 236.8
[M+CH3COO]- 699.27795 263.4
[M+Na-2H]- 661.23877 233.2
[M]+ 640.26355 234.0
[M]- 640.26465 234.0
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.