CID 461242

Chembl318217

Structural Information

Molecular Formula
C30H41N3O4S2
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)OCC4=CC=CC=C4)O
InChI
InChI=1S/C30H41N3O4S2/c1-30(2,3)32-28(35)25-16-27-22(14-15-38-27)17-33(25)18-26(34)24(20-39-23-12-8-5-9-13-23)31-29(36)37-19-21-10-6-4-7-11-21/h4-13,22,24-27,34H,14-20H2,1-3H3,(H,31,36)(H,32,35)/t22-,24+,25+,26-,27+/m1/s1
InChIKey
SJSSSYBVJSMWNW-UOJUTNHLSA-N
Compound name
benzyl 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

571.25385 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.26113 230.3
[M+Na]+ 594.24307 226.9
[M-H]- 570.24657 233.9
[M+NH4]+ 589.28767 233.9
[M+K]+ 610.21701 222.2
[M+H-H2O]+ 554.25111 222.4
[M+HCOO]- 616.25205 230.4
[M+CH3COO]- 630.26770 251.5
[M+Na-2H]- 592.22852 226.9
[M]+ 571.25330 229.4
[M]- 571.25440 229.4
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.