CID 475959

(3s,4as,8as)-n-tert-butyl-2-[(2r,3s)-3-[(2-fluoro-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
C31H42FN3O4
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)F)O
InChI
InChI=1S/C31H42FN3O4/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
YBCFSBSDKUVYFZ-WAFOQDJSSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(2-fluoro-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

539.3159 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.32318 229.6
[M+Na]+ 562.30512 226.3
[M-H]- 538.30862 231.6
[M+NH4]+ 557.34972 231.0
[M+K]+ 578.27906 222.0
[M+H-H2O]+ 522.31316 218.4
[M+HCOO]- 584.31410 234.0
[M+CH3COO]- 598.32975 253.0
[M+Na-2H]- 560.29057 224.3
[M]+ 539.31535 220.8
[M]- 539.31645 220.8
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.