CID 477365

(4as,8as)-2-[3-((s)-3,5-dibenzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-2-hydroxy-propyl]-decahydroisoquinoline-3-carboxylic acid tert-butylamide

Structural Information

Molecular Formula
C33H48N4O4S
SMILES
CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1CC(CN3[C@H](CN(S3(=O)=O)CC4=CC=CC=C4)CC5=CC=CC=C5)O
InChI
InChI=1S/C33H48N4O4S/c1-33(2,3)34-32(39)31-19-27-16-10-11-17-28(27)21-35(31)23-30(38)24-37-29(18-25-12-6-4-7-13-25)22-36(42(37,40)41)20-26-14-8-5-9-15-26/h4-9,12-15,27-31,38H,10-11,16-24H2,1-3H3,(H,34,39)/t27-,28+,29-,30?,31?/m0/s1
InChIKey
FNHRVLSRJWEEIN-WDEMVBNISA-N
Compound name
(4aS,8aS)-N-tert-butyl-2-[3-[(3S)-3,5-dibenzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.3396 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.34688 242.3
[M+Na]+ 619.32882 240.9
[M-H]- 595.33232 247.2
[M+NH4]+ 614.37342 244.0
[M+K]+ 635.30276 235.2
[M+H-H2O]+ 579.33686 231.6
[M+HCOO]- 641.33780 241.8
[M+CH3COO]- 655.35345 256.8
[M+Na-2H]- 617.31427 236.5
[M]+ 596.33905 238.0
[M]- 596.34015 238.0
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.