CID 476383

[s(r*,r*)]-2-(2-{2-[1(1-allyloxycarbonyl-3-methyl-butylcarbamoyl)]-phenyldisulfanyl]-benzoylamino}-4-methyl-pentanoic acid allyl ester

Structural Information

Molecular Formula
C32H40N2O6S2
SMILES
CC(C)C[C@@H](C(=O)OCC=C)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)N[C@@H](CC(C)C)C(=O)OCC=C
InChI
InChI=1S/C32H40N2O6S2/c1-7-17-39-31(37)25(19-21(3)4)33-29(35)23-13-9-11-15-27(23)41-42-28-16-12-10-14-24(28)30(36)34-26(20-22(5)6)32(38)40-18-8-2/h7-16,21-22,25-26H,1-2,17-20H2,3-6H3,(H,33,35)(H,34,36)/t25-,26-/m0/s1
InChIKey
FPVIPUQKOGJCTL-UIOOFZCWSA-N
Compound name
prop-2-enyl (2S)-4-methyl-2-[[2-[[2-[[(2S)-4-methyl-1-oxo-1-prop-2-enoxypentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

612.2328 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.24008 248.0
[M+Na]+ 635.22202 243.8
[M-H]- 611.22552 250.2
[M+NH4]+ 630.26662 248.4
[M+K]+ 651.19596 239.1
[M+H-H2O]+ 595.23006 237.7
[M+HCOO]- 657.23100 251.2
[M+CH3COO]- 671.24665 265.4
[M+Na-2H]- 633.20747 238.3
[M]+ 612.23225 254.4
[M]- 612.23335 254.4
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.