CID 118753185

Atazanavir metabolite m16

Structural Information

Molecular Formula
C18H30N4O4
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CNN)O)NC(=O)OC
InChI
InChI=1S/C18H30N4O4/c1-18(2,3)15(22-17(25)26-4)16(24)21-13(14(23)11-20-19)10-12-8-6-5-7-9-12/h5-9,13-15,20,23H,10-11,19H2,1-4H3,(H,21,24)(H,22,25)/t13-,14-,15+/m0/s1
InChIKey
YBTUDSMHJMWVSD-SOUVJXGZSA-N
Compound name
methyl N-[(2S)-1-[[(2S,3S)-4-hydrazinyl-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

366.2267 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.23398 189.8
[M+Na]+ 389.21592 189.0
[M-H]- 365.21942 190.3
[M+NH4]+ 384.26052 199.4
[M+K]+ 405.18986 189.0
[M+H-H2O]+ 349.22396 181.6
[M+HCOO]- 411.22490 208.1
[M+CH3COO]- 425.24055 225.0
[M+Na-2H]- 387.20137 188.3
[M]+ 366.22615 187.3
[M]- 366.22725 187.3
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

No patent data available for this compound.