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

1
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

patents stripe