PubChemLite - Bictegravir (C21H18F3N3O5)

Structural Information

Molecular Formula

SMILES

C1C[C@@H]2C[C@H]1N3[C@H](O2)CN4C=C(C(=O)C(=C4C3=O)O)C(=O)NCC5=C(C=C(C=C5F)F)F

InChI

InChI=1S/C21H18F3N3O5/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30)/t10-,11+,16+/m0/s1

InChIKey

SOLUWJRYJLAZCX-LYOVBCGYSA-N

Compound name

(1S,11R,13R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-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]+	450.12712	202.8
[M+Na]+	472.10906	211.7
[M-H]-	448.11256	203.8
[M+NH4]+	467.15366	212.2
[M+K]+	488.08300	206.2
[M+H-H2O]+	432.11710	191.5
[M+HCOO]-	494.11804	209.6
[M+CH3COO]-	508.13369	209.6
[M+Na-2H]-	470.09451	200.9
[M]+	449.11929	200.2
[M]-	449.12039	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.12712

202.8

[M+Na]+

472.10906

211.7

[M-H]-

448.11256

203.8

[M+NH4]+

467.15366

212.2

[M+K]+

488.08300

206.2

[M+H-H2O]+

432.11710

191.5

[M+HCOO]-

494.11804

209.6

[M+CH3COO]-

508.13369

209.6

[M+Na-2H]-

470.09451

200.9

[M]+

449.11929

200.2

[M]-

449.12039

200.2

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

Bictegravir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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