CID 475966

(3s,4as,8as)-n-tert-butyl-2-[(2r,3s)-3-[(2-chloro-3,5-dihydroxy-benzoyl)amino]-2-hydroxy-4-phenyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinoline-3-carboxamide

Structural Information

Molecular Formula
C31H42ClN3O5
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)C4=C(C(=CC(=C4)O)O)Cl)O
InChI
InChI=1S/C31H42ClN3O5/c1-31(2,3)34-30(40)25-14-20-11-7-8-12-21(20)17-35(25)18-27(38)24(13-19-9-5-4-6-10-19)33-29(39)23-15-22(36)16-26(37)28(23)32/h4-6,9-10,15-16,20-21,24-25,27,36-38H,7-8,11-14,17-18H2,1-3H3,(H,33,39)(H,34,40)/t20-,21+,24-,25-,27+/m0/s1
InChIKey
XUYLAUJGLNFODQ-WKFYBSLTSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(2-chloro-3,5-dihydroxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]-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

571.2813 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.28858 233.6
[M+Na]+ 594.27052 231.2
[M-H]- 570.27402 236.1
[M+NH4]+ 589.31512 234.4
[M+K]+ 610.24446 226.8
[M+H-H2O]+ 554.27856 224.8
[M+HCOO]- 616.27950 233.6
[M+CH3COO]- 630.29515 255.6
[M+Na-2H]- 592.25597 228.2
[M]+ 571.28075 228.9
[M]- 571.28185 228.9
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.