PubChemLite - Elvitegravir (C23H23ClFNO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1

InChIKey

JUZYLCPPVHEVSV-LJQANCHMSA-N

Compound name

6-[(3-chloro-2-fluorophenyl)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]+	448.13216	203.9
[M+Na]+	470.11410	217.4
[M+NH4]+	465.15870	208.4
[M+K]+	486.08804	211.4
[M-H]-	446.11760	204.4
[M+Na-2H]-	468.09955	207.2
[M]+	447.12433	206.1
[M]-	447.12543	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.13216

203.9

[M+Na]+

470.11410

217.4

[M+NH4]+

465.15870

208.4

[M+K]+

486.08804

211.4

[M-H]-

446.11760

204.4

[M+Na-2H]-

468.09955

207.2

[M]+

447.12433

206.1

[M]-

447.12543

206.1

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

Elvitegravir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe