CID 465403

Droxinavir hydrochloride

Structural Information

Molecular Formula
C29H51N5O4
SMILES
CC(C)CCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)(C)C)NC(=O)CNC)O)C(=O)NC(C)(C)C
InChI
InChI=1S/C29H51N5O4/c1-20(2)15-16-34(27(38)33-29(6,7)8)19-23(35)22(17-21-13-11-10-12-14-21)31-26(37)25(28(3,4)5)32-24(36)18-30-9/h10-14,20,22-23,25,30,35H,15-19H2,1-9H3,(H,31,37)(H,32,36)(H,33,38)/t22-,23+,25+/m0/s1
InChIKey
ICOKEKQSBZSLIB-JBRSBNLGSA-N
Compound name
(2S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

346
Patents

533.3941 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.40138 223.4
[M+Na]+ 556.38332 240.5
[M-H]- 532.38682 237.0
[M+NH4]+ 551.42792 233.7
[M+K]+ 572.35726 232.1
[M+H-H2O]+ 516.39136 227.1
[M+HCOO]- 578.39230 217.0
[M+CH3COO]- 592.40795 265.5
[M+Na-2H]- 554.36877 229.8
[M]+ 533.39355 216.0
[M]- 533.39465 216.0
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