CID 474990

(3s,4as,8as)-n-tert-butyl-2-[3-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-2-hydroxy-propyl]-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinoline-3-carboxamide

Structural Information

Molecular Formula
C28H45N3O3S
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC(CSC3=CC=CC=C3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C28H45N3O3S/c1-27(2,3)29-25(33)22-13-9-10-14-24(22)35-18-21(32)17-31-16-20-12-8-7-11-19(20)15-23(31)26(34)30-28(4,5)6/h9-10,13-14,19-21,23,32H,7-8,11-12,15-18H2,1-6H3,(H,29,33)(H,30,34)/t19-,20+,21?,23-/m0/s1
InChIKey
CBJCEKZXZPUOIN-FANLQWHUSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[3-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-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

503.31818 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.32546 221.9
[M+Na]+ 526.30740 219.0
[M-H]- 502.31090 222.9
[M+NH4]+ 521.35200 226.9
[M+K]+ 542.28134 215.0
[M+H-H2O]+ 486.31544 213.7
[M+HCOO]- 548.31638 223.1
[M+CH3COO]- 562.33203 246.2
[M+Na-2H]- 524.29285 218.7
[M]+ 503.31763 218.3
[M]- 503.31873 218.3
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.