CID 475969

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

Structural Information

Molecular Formula
C31H42ClN3O4
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)Cl)O
InChI
InChI=1S/C31H42ClN3O4/c1-31(2,3)34-30(39)25-17-21-12-7-8-13-22(21)18-35(25)19-27(37)24(16-20-10-5-4-6-11-20)33-29(38)23-14-9-15-26(36)28(23)32/h4-6,9-11,14-15,21-22,24-25,27,36-37H,7-8,12-13,16-19H2,1-3H3,(H,33,38)(H,34,39)/t21-,22+,24-,25-,27+/m0/s1
InChIKey
QFMAJTZRQUIJOX-WAFOQDJSSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(2-chloro-3-hydroxybenzoyl)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

555.2864 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.29368 231.8
[M+Na]+ 578.27562 229.3
[M-H]- 554.27912 235.2
[M+NH4]+ 573.32022 233.7
[M+K]+ 594.24956 224.2
[M+H-H2O]+ 538.28366 222.4
[M+HCOO]- 600.28460 233.0
[M+CH3COO]- 614.30025 253.7
[M+Na-2H]- 576.26107 226.9
[M]+ 555.28585 226.9
[M]- 555.28695 226.9
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.