CID 476387

[s(r*,r*)]-2-{2-[2-(1-t-butoxycarbonyl-pentylcarbamoyl)-phenyldisulfanyl]-benzoylamino}-hexanoic acid t-butyl ester

Structural Information

Molecular Formula
C34H48N2O6S2
SMILES
CCCC[C@@H](C(=O)OC(C)(C)C)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)N[C@@H](CCCC)C(=O)OC(C)(C)C
InChI
InChI=1S/C34H48N2O6S2/c1-9-11-19-25(31(39)41-33(3,4)5)35-29(37)23-17-13-15-21-27(23)43-44-28-22-16-14-18-24(28)30(38)36-26(20-12-10-2)32(40)42-34(6,7)8/h13-18,21-22,25-26H,9-12,19-20H2,1-8H3,(H,35,37)(H,36,38)/t25-,26-/m0/s1
InChIKey
STHOCEFTTIWZKK-UIOOFZCWSA-N
Compound name
tert-butyl (2S)-2-[[2-[[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

644.29535 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.30263 255.4
[M+Na]+ 667.28457 250.9
[M-H]- 643.28807 257.5
[M+NH4]+ 662.32917 255.1
[M+K]+ 683.25851 247.4
[M+H-H2O]+ 627.29261 245.4
[M+HCOO]- 689.29355 257.0
[M+CH3COO]- 703.30920 269.9
[M+Na-2H]- 665.27002 249.9
[M]+ 644.29480 263.7
[M]- 644.29590 263.7
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.