CID 476384

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

Structural Information

Molecular Formula
C40H44N2O6S2
SMILES
CC(C)C[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)N[C@@H](CC(C)C)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C40H44N2O6S2/c1-27(2)23-33(39(45)47-25-29-15-7-5-8-16-29)41-37(43)31-19-11-13-21-35(31)49-50-36-22-14-12-20-32(36)38(44)42-34(24-28(3)4)40(46)48-26-30-17-9-6-10-18-30/h5-22,27-28,33-34H,23-26H2,1-4H3,(H,41,43)(H,42,44)/t33-,34-/m0/s1
InChIKey
PICYVKATKKWQLW-HEVIKAOCSA-N
Compound name
benzyl (2S)-4-methyl-2-[[2-[[2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

712.2641 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.27138 267.5
[M+Na]+ 735.25332 261.3
[M-H]- 711.25682 274.7
[M+NH4]+ 730.29792 262.7
[M+K]+ 751.22726 257.3
[M+H-H2O]+ 695.26136 255.3
[M+HCOO]- 757.26230 270.7
[M+CH3COO]- 771.27795 280.3
[M+Na-2H]- 733.23877 260.7
[M]+ 712.26355 272.4
[M]- 712.26465 272.4
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.