PubChemLite - 1179992-99-4 (C22H26FN3O4)

Structural Information

Molecular Formula

SMILES

CN1CCCC2C1CN(C2)C3=C(C=C4C(=C3OC)N(C=C(C4=O)C(=O)O)C5CC5)F

InChI

InChI=1S/C22H26FN3O4/c1-24-7-3-4-12-9-25(11-17(12)24)19-16(23)8-14-18(21(19)30-2)26(13-5-6-13)10-15(20(14)27)22(28)29/h8,10,12-13,17H,3-7,9,11H2,1-2H3,(H,28,29)

InChIKey

RBOQKHOVSOJSBL-UHFFFAOYSA-N

Compound name

1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid

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]+	416.19801	205.7
[M+Na]+	438.17995	215.1
[M-H]-	414.18345	210.6
[M+NH4]+	433.22455	210.6
[M+K]+	454.15389	206.9
[M+H-H2O]+	398.18799	195.8
[M+HCOO]-	460.18893	214.9
[M+CH3COO]-	474.20458	212.5
[M+Na-2H]-	436.16540	200.5
[M]+	415.19018	206.4
[M]-	415.19128	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.19801

205.7

[M+Na]+

438.17995

215.1

[M-H]-

414.18345

210.6

[M+NH4]+

433.22455

210.6

[M+K]+

454.15389

206.9

[M+H-H2O]+

398.18799

195.8

[M+HCOO]-

460.18893

214.9

[M+CH3COO]-

474.20458

212.5

[M+Na-2H]-

436.16540

200.5

[M]+

415.19018

206.4

[M]-

415.19128

206.4

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

1179992-99-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe