PubChemLite - Chembl102882 (C25H26F3N3O5)

Structural Information

Molecular Formula

SMILES

CC(C)N1C=C(C(=O)C2=CC(=C(C(=C21)OC(F)F)N3CCN(CC3)C4=CC=CC=C4OC)F)C(=O)O

InChI

InChI=1S/C25H26F3N3O5/c1-14(2)31-13-16(24(33)34)22(32)15-12-17(26)21(23(20(15)31)36-25(27)28)30-10-8-29(9-11-30)18-6-4-5-7-19(18)35-3/h4-7,12-14,25H,8-11H2,1-3H3,(H,33,34)

InChIKey

RXILPTTUFHLRGL-UHFFFAOYSA-N

Compound name

8-(difluoromethoxy)-6-fluoro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-1-propan-2-ylquinoline-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]+	506.18974	220.8
[M+Na]+	528.17168	227.3
[M-H]-	504.17518	221.9
[M+NH4]+	523.21628	222.9
[M+K]+	544.14562	221.7
[M+H-H2O]+	488.17972	206.0
[M+HCOO]-	550.18066	226.9
[M+CH3COO]-	564.19631	244.8
[M+Na-2H]-	526.15713	214.6
[M]+	505.18191	218.9
[M]-	505.18301	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.18974

220.8

[M+Na]+

528.17168

227.3

[M-H]-

504.17518

221.9

[M+NH4]+

523.21628

222.9

[M+K]+

544.14562

221.7

[M+H-H2O]+

488.17972

206.0

[M+HCOO]-

550.18066

226.9

[M+CH3COO]-

564.19631

244.8

[M+Na-2H]-

526.15713

214.6

[M]+

505.18191

218.9

[M]-

505.18301

218.9

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

Chembl102882

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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