CID 461241

Benzyl n-[(1s)-3-[(3ar,6s,7as)-6-(tert-butylcarbamoyl)-3,3a,4,6,7,7a-hexahydro-2h-thieno[3,2-c]pyridin-5-yl]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C30H41N3O4S
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@H]2[C@H](CCS2)CN1CC([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C30H41N3O4S/c1-30(2,3)32-28(35)25-17-27-23(14-15-38-27)18-33(25)19-26(34)24(16-21-10-6-4-7-11-21)31-29(36)37-20-22-12-8-5-9-13-22/h4-13,23-27,34H,14-20H2,1-3H3,(H,31,36)(H,32,35)/t23-,24+,25+,26?,27+/m1/s1
InChIKey
QDRQEEPEBNONJL-ABSQQHKKSA-N
Compound name
benzyl N-[(2S)-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-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.2818 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.28908 228.0
[M+Na]+ 562.27102 224.6
[M-H]- 538.27452 232.7
[M+NH4]+ 557.31562 232.5
[M+K]+ 578.24496 220.8
[M+H-H2O]+ 522.27906 219.1
[M+HCOO]- 584.28000 233.1
[M+CH3COO]- 598.29565 248.4
[M+Na-2H]- 560.25647 223.6
[M]+ 539.28125 225.8
[M]- 539.28235 225.8
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.