PubChemLite - Baloxavir (C24H19F2N3O4S)

Structural Information

Molecular Formula

SMILES

C1COC[C@@H]2N1C(=O)C3=C(C(=O)C=CN3N2[C@H]4C5=C(CSC6=CC=CC=C46)C(=C(C=C5)F)F)O

InChI

InChI=1S/C24H19F2N3O4S/c25-16-6-5-13-15(20(16)26)12-34-18-4-2-1-3-14(18)21(13)29-19-11-33-10-9-27(19)24(32)22-23(31)17(30)7-8-28(22)29/h1-8,19,21,31H,9-12H2/t19-,21+/m1/s1

InChIKey

FIDLLEYNNRGVFR-CTNGQTDRSA-N

Compound name

(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

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]+	484.11373	212.5
[M+Na]+	506.09567	224.0
[M+NH4]+	501.14027	217.7
[M+K]+	522.06961	216.3
[M-H]-	482.09917	214.6
[M+Na-2H]-	504.08112	213.3
[M]+	483.10590	215.1
[M]-	483.10700	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.11373

212.5

[M+Na]+

506.09567

224.0

[M+NH4]+

501.14027

217.7

[M+K]+

522.06961

216.3

[M-H]-

482.09917

214.6

[M+Na-2H]-

504.08112

213.3

[M]+

483.10590

215.1

[M]-

483.10700

215.1

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

Baloxavir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe