PubChemLite - P-hydroxy elvitegravir (C23H23ClFNO6)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](CO)N1C=C(C(=O)C2=C1C=C(C(=C2)CC3=C(C(=C(C=C3)O)Cl)F)OC)C(=O)O

InChI

InChI=1S/C23H23ClFNO6/c1-11(2)17(10-27)26-9-15(23(30)31)22(29)14-7-13(19(32-3)8-16(14)26)6-12-4-5-18(28)20(24)21(12)25/h4-5,7-9,11,17,27-28H,6,10H2,1-3H3,(H,30,31)/t17-/m1/s1

InChIKey

GNIALGRWHDDBLY-QGZVFWFLSA-N

Compound name

6-[(3-chloro-2-fluoro-4-hydroxyphenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	464.12706	202.9
[M+Na]+	486.10900	211.9
[M-H]-	462.11250	204.9
[M+NH4]+	481.15360	210.4
[M+K]+	502.08294	206.6
[M+H-H2O]+	446.11704	194.6
[M+HCOO]-	508.11798	210.8
[M+CH3COO]-	522.13363	232.7
[M+Na-2H]-	484.09445	198.8
[M]+	463.11923	209.0
[M]-	463.12033	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.12706

202.9

[M+Na]+

486.10900

211.9

[M-H]-

462.11250

204.9

[M+NH4]+

481.15360

210.4

[M+K]+

502.08294

206.6

[M+H-H2O]+

446.11704

194.6

[M+HCOO]-

508.11798

210.8

[M+CH3COO]-

522.13363

232.7

[M+Na-2H]-

484.09445

198.8

[M]+

463.11923

209.0

[M]-

463.12033

209.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

P-hydroxy elvitegravir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe