CID 461634

169273-51-2

Structural Information

Molecular Formula
C27H41N3O6S3
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@H]2[C@H](CCS2)CN1C[C@H]([C@H](CSC3=CC=CC=C3)NC(=O)O[C@H]4CCS(=O)(=O)C4)O
InChI
InChI=1S/C27H41N3O6S3/c1-27(2,3)29-25(32)22-13-24-18(9-11-37-24)14-30(22)15-23(31)21(16-38-20-7-5-4-6-8-20)28-26(33)36-19-10-12-39(34,35)17-19/h4-8,18-19,21-24,31H,9-17H2,1-3H3,(H,28,33)(H,29,32)/t18-,19+,21+,22+,23-,24+/m1/s1
InChIKey
DMVZKUWZKVVEEN-YNFNHKPXSA-N
Compound name
[(3S)-1,1-dioxothiolan-3-yl] N-[(2R,3R)-4-[(3aR,6S,7aS)-6-(tert-butylcarbamoyl)-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridin-5-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

599.21576 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.22304 231.7
[M+Na]+ 622.20498 228.9
[M-H]- 598.20848 234.1
[M+NH4]+ 617.24958 237.9
[M+K]+ 638.17892 225.3
[M+H-H2O]+ 582.21302 228.4
[M+HCOO]- 644.21396 226.4
[M+CH3COO]- 658.22961 250.9
[M+Na-2H]- 620.19043 230.7
[M]+ 599.21521 231.2
[M]- 599.21631 231.2
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.