PubChemLite - Baloxavir marboxil (C27H23F2N3O7S)

Structural Information

Molecular Formula

SMILES

COC(=O)OCOC1=C2C(=O)N3CCOC[C@H]3N(N2C=CC1=O)[C@H]4C5=C(CSC6=CC=CC=C46)C(=C(C=C5)F)F

InChI

InChI=1S/C27H23F2N3O7S/c1-36-27(35)39-14-38-25-19(33)8-9-31-24(25)26(34)30-10-11-37-12-21(30)32(31)23-15-6-7-18(28)22(29)17(15)13-40-20-5-3-2-4-16(20)23/h2-9,21,23H,10-14H2,1H3/t21-,23+/m1/s1

InChIKey

RZVPBGBYGMDSBG-GGAORHGYSA-N

Compound name

[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate

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]+	572.12978	228.6
[M+Na]+	594.11172	235.3
[M-H]-	570.11522	233.0
[M+NH4]+	589.15632	230.9
[M+K]+	610.08566	236.1
[M+H-H2O]+	554.11976	216.3
[M+HCOO]-	616.12070	229.3
[M+CH3COO]-	630.13635	232.9
[M+Na-2H]-	592.09717	228.5
[M]+	571.12195	229.7
[M]-	571.12305	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.12978

228.6

[M+Na]+

594.11172

235.3

[M-H]-

570.11522

233.0

[M+NH4]+

589.15632

230.9

[M+K]+

610.08566

236.1

[M+H-H2O]+

554.11976

216.3

[M+HCOO]-

616.12070

229.3

[M+CH3COO]-

630.13635

232.9

[M+Na-2H]-

592.09717

228.5

[M]+

571.12195

229.7

[M]-

571.12305

229.7

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

Baloxavir marboxil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe