CID 475993

(3s,4as,8as)-2-((2s,3s)-2-hydroxy-3-{[1-(3-hydroxy-2,6-dimethyl-phenyl)-methanoyl]-amino}-4-phenylsulfanyl-butyl)-decahydro-isoquinoline-3-carboxylic acid tert-butylamide

Structural Information

Molecular Formula
C33H47N3O4S
SMILES
CC1=C(C(=C(C=C1)O)C)C(=O)N[C@H](CSC2=CC=CC=C2)[C@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C33H47N3O4S/c1-21-15-16-28(37)22(2)30(21)32(40)34-26(20-41-25-13-7-6-8-14-25)29(38)19-36-18-24-12-10-9-11-23(24)17-27(36)31(39)35-33(3,4)5/h6-8,13-16,23-24,26-27,29,37-38H,9-12,17-20H2,1-5H3,(H,34,40)(H,35,39)/t23-,24+,26+,27-,29-/m0/s1
InChIKey
RWECGUFTNNSAQA-HYSZYYKBSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,6-dimethylbenzoyl)amino]-4-phenylsulfanylbutyl]-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

581.32874 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.33602 237.5
[M+Na]+ 604.31796 233.6
[M-H]- 580.32146 240.1
[M+NH4]+ 599.36256 238.1
[M+K]+ 620.29190 229.0
[M+H-H2O]+ 564.32600 228.0
[M+HCOO]- 626.32694 237.5
[M+CH3COO]- 640.34259 260.6
[M+Na-2H]- 602.30341 231.5
[M]+ 581.32819 233.4
[M]- 581.32929 233.4
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.