CID 505991

D-glucitol, 1,5-dideoxy-1-[[(1,1-dimethylethoxy)carbonyl]amino]-5-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]-2,6-di-s-phenyl-2,6-dithio-

Structural Information

Molecular Formula
C29H42N2O6S2
SMILES
CC(C)(C)OC(=O)NC[C@H](CSC1=CC=CC=C1)[C@H]([C@@H]([C@H](CNC(=O)OC(C)(C)C)SC2=CC=CC=C2)O)O
InChI
InChI=1S/C29H42N2O6S2/c1-28(2,3)36-26(34)30-17-20(19-38-21-13-9-7-10-14-21)24(32)25(33)23(39-22-15-11-8-12-16-22)18-31-27(35)37-29(4,5)6/h7-16,20,23-25,32-33H,17-19H2,1-6H3,(H,30,34)(H,31,35)/t20-,23+,24-,25-/m1/s1
InChIKey
IICBWNORTYNFKZ-HKTJVKLFSA-N
Compound name
tert-butyl N-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,6-bis(phenylsulfanyl)hexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

578.2484 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.25568 235.2
[M+Na]+ 601.23762 230.0
[M-H]- 577.24112 234.8
[M+NH4]+ 596.28222 236.0
[M+K]+ 617.21156 226.9
[M+H-H2O]+ 561.24566 226.1
[M+HCOO]- 623.24660 235.4
[M+CH3COO]- 637.26225 251.1
[M+Na-2H]- 599.22307 232.2
[M]+ 578.24785 239.0
[M]- 578.24895 239.0
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.