CID 476365

(3s)-4-cyclopropyl-3-[[2-[[2-[[(1s)-1-(cyclopropylmethyl)-3-hydroxy-3-oxo-propyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]butanoic acid

Structural Information

Molecular Formula
C28H32N2O6S2
SMILES
C1CC1C[C@@H](CC(=O)O)NC(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)N[C@@H](CC4CC4)CC(=O)O
InChI
InChI=1S/C28H32N2O6S2/c31-25(32)15-19(13-17-9-10-17)29-27(35)21-5-1-3-7-23(21)37-38-24-8-4-2-6-22(24)28(36)30-20(16-26(33)34)14-18-11-12-18/h1-8,17-20H,9-16H2,(H,29,35)(H,30,36)(H,31,32)(H,33,34)/t19-,20-/m0/s1
InChIKey
UBJGMNXRWSXFAC-PMACEKPBSA-N
Compound name
(3S)-3-[[2-[[2-[[(2S)-1-carboxy-3-cyclopropylpropan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-cyclopropylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

556.17017 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.17745 193.0
[M+Na]+ 579.15939 190.9
[M-H]- 555.16289 198.6
[M+NH4]+ 574.20399 186.4
[M+K]+ 595.13333 185.7
[M+H-H2O]+ 539.16743 187.3
[M+HCOO]- 601.16837 198.3
[M+CH3COO]- 615.18402 249.8
[M+Na-2H]- 577.14484 189.6
[M]+ 556.16962 198.9
[M]- 556.17072 198.9
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.