Cabotegravir (C19H17F2N3O5)

Structural Information

Molecular Formula

SMILES

C[C@H]1CO[C@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O

InChI

InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)/t9-,14+/m0/s1

InChIKey

WCWSTNLSLKSJPK-LKFCYVNXSA-N

Compound name

(3R,6S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide

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]+	406.120896	192.8
[M+Na]+	428.102838	202.6
[M-H]-	404.106344	196.4
[M+NH4]+	423.147443	202.8
[M+K]+	444.076778	197.9
[M+H-H2O]+	388.110880	182.7
[M+HCOO]-	450.111821	205.3
[M+CH3COO]-	464.127471	226.2
[M+Na-2H]-	426.088286	191.5
[M]+	405.11307142	192.4
[M]-	405.11416858	192.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.120896

192.8

[M+Na]+

428.102838

202.6

[M-H]-

404.106344

196.4

[M+NH4]+

423.147443

202.8

[M+K]+

444.076778

197.9

[M+H-H2O]+

388.110880

182.7

[M+HCOO]-

450.111821

205.3

[M+CH3COO]-

464.127471

226.2

[M+Na-2H]-

426.088286

191.5

[M]+

405.11307142

192.4

[M]-

405.11416858

192.4

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

Cabotegravir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe