CID 464372

Lasinavir

Structural Information

Molecular Formula
C35H53N3O9
SMILES
CC(C)[C@@H](C(=O)NCCOC)NC(=O)[C@H](CC1=C(C(=C(C=C1)OC)OC)OC)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C35H53N3O9/c1-22(2)29(33(41)36-17-18-43-6)38-32(40)25(20-24-15-16-28(44-7)31(46-9)30(24)45-8)21-27(39)26(19-23-13-11-10-12-14-23)37-34(42)47-35(3,4)5/h10-16,22,25-27,29,39H,17-21H2,1-9H3,(H,36,41)(H,37,42)(H,38,40)/t25-,26+,27+,29+/m1/s1
InChIKey
BEUUJDAEPJZWHM-COROXYKFSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(2S)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenyl-5-[(2,3,4-trimethoxyphenyl)methyl]hexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

4937
Patents

659.3782 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.38548 238.9
[M+Na]+ 682.36742 252.0
[M-H]- 658.37092 248.6
[M+NH4]+ 677.41202 251.9
[M+K]+ 698.34136 246.7
[M+H-H2O]+ 642.37546 241.0
[M+HCOO]- 704.37640 237.1
[M+CH3COO]- 718.39205 280.6
[M+Na-2H]- 680.35287 229.2
[M]+ 659.37765 235.1
[M]- 659.37875 235.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe