CID 10761158

Des-n-(methoxycarbonyl)-l-tert-leucine atazanavir trihydrochloride

Structural Information

Molecular Formula
C22H26N4O
SMILES
C1=CC=C(C=C1)C[C@@H]([C@H](CN(CC2=CC=C(C=C2)C3=CC=CC=N3)N)O)N
InChI
InChI=1S/C22H26N4O/c23-20(14-17-6-2-1-3-7-17)22(27)16-26(24)15-18-9-11-19(12-10-18)21-8-4-5-13-25-21/h1-13,20,22,27H,14-16,23-24H2/t20-,22-/m0/s1
InChIKey
BBMPHERXUYPXDO-UNMCSNQZSA-N
Compound name
(2S,3S)-3-amino-1-[amino-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

86
Patents

362.21066 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.21794 191.0
[M+Na]+ 385.19988 202.3
[M+NH4]+ 380.24448 197.8
[M+K]+ 401.17382 195.3
[M-H]- 361.20338 198.1
[M+Na-2H]- 383.18533 200.5
[M]+ 362.21011 194.4
[M]- 362.21121 194.4
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

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