CID 476385

(2s,3s)-2-{2-[2-(1s,2s)-(1-t-butoxycarbonyl-2-methyl-butylcarbamoyl)-phenyldisulfanyl]-benzoylamino}-3-methyl-pentanoic acid t-butyl ester

Structural Information

Molecular Formula
C34H48N2O6S2
SMILES
CC[C@H](C)[C@@H](C(=O)OC(C)(C)C)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)N[C@@H]([C@@H](C)CC)C(=O)OC(C)(C)C
InChI
InChI=1S/C34H48N2O6S2/c1-11-21(3)27(31(39)41-33(5,6)7)35-29(37)23-17-13-15-19-25(23)43-44-26-20-16-14-18-24(26)30(38)36-28(22(4)12-2)32(40)42-34(8,9)10/h13-22,27-28H,11-12H2,1-10H3,(H,35,37)(H,36,38)/t21-,22-,27-,28-/m0/s1
InChIKey
XBBZJJIFBHXARO-MPPVQRIUSA-N
Compound name
tert-butyl (2S,3S)-3-methyl-2-[[2-[[2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

644.29535 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.30263 251.7
[M+Na]+ 667.28457 246.6
[M-H]- 643.28807 253.9
[M+NH4]+ 662.32917 251.4
[M+K]+ 683.25851 244.7
[M+H-H2O]+ 627.29261 242.4
[M+HCOO]- 689.29355 251.4
[M+CH3COO]- 703.30920 271.4
[M+Na-2H]- 665.27002 245.0
[M]+ 644.29480 259.2
[M]- 644.29590 259.2
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.