Hydroxydolutegravir (m3) (C20H19F2N3O6)

Structural Information

Molecular Formula

SMILES

CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NC(C4=C(C=C(C=C4)F)F)O)O

InChI

InChI=1S/C20H19F2N3O6/c1-9-4-5-31-14-8-24-7-12(16(26)17(27)15(24)20(30)25(9)14)19(29)23-18(28)11-3-2-10(21)6-13(11)22/h2-3,6-7,9,14,18,27-28H,4-5,8H2,1H3,(H,23,29)

InChIKey

GRMHRNOGJRCGHF-UHFFFAOYSA-N

Compound name

N-[(2,4-difluorophenyl)-hydroxymethyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-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]+	436.131476	200.5
[M+Na]+	458.113418	207.9
[M-H]-	434.116924	201.8
[M+NH4]+	453.158023	206.1
[M+K]+	474.087358	204.1
[M+H-H2O]+	418.121460	189.0
[M+HCOO]-	480.122401	207.8
[M+CH3COO]-	494.138051	231.7
[M+Na-2H]-	456.098866	199.2
[M]+	435.12365142	197.2
[M]-	435.12474858	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.131476

200.5

[M+Na]+

458.113418

207.9

[M-H]-

434.116924

201.8

[M+NH4]+

453.158023

206.1

[M+K]+

474.087358

204.1

[M+H-H2O]+

418.121460

189.0

[M+HCOO]-

480.122401

207.8

[M+CH3COO]-

494.138051

231.7

[M+Na-2H]-

456.098866

199.2

[M]+

435.12365142

197.2

[M]-

435.12474858

197.2

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

Hydroxydolutegravir (m3)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe