PubChemLite - Dolutegravir (C20H19F2N3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1

InChIKey

RHWKPHLQXYSBKR-BMIGLBTASA-N

Compound name

(3S,7R)-N-[(2,4-difluorophenyl)methyl]-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]+	420.13655	199.5
[M+Na]+	442.11849	210.0
[M+NH4]+	437.16309	202.9
[M+K]+	458.09243	205.0
[M-H]-	418.12199	200.0
[M+Na-2H]-	440.10394	199.6
[M]+	419.12872	200.6
[M]-	419.12982	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.13655

199.5

[M+Na]+

442.11849

210.0

[M+NH4]+

437.16309

202.9

[M+K]+

458.09243

205.0

[M-H]-

418.12199

200.0

[M+Na-2H]-

440.10394

199.6

[M]+

419.12872

200.6

[M]-

419.12982

200.6

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

Dolutegravir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe