PubChemLite - Chembl4447556 (C27H25FN4O5)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)N(C(=O)C2=O)CN3CCN(CC3)C4=C(C=C5C(=C4)N(C=C(C5=O)C(=O)O)C6CC6)F

InChI

InChI=1S/C27H25FN4O5/c1-15-2-5-21-17(10-15)25(34)26(35)32(21)14-29-6-8-30(9-7-29)23-12-22-18(11-20(23)28)24(33)19(27(36)37)13-31(22)16-3-4-16/h2,5,10-13,16H,3-4,6-9,14H2,1H3,(H,36,37)

InChIKey

QTBZXKNMDCDNGI-UHFFFAOYSA-N

Compound name

1-cyclopropyl-6-fluoro-7-[4-[(5-methyl-2,3-dioxoindol-1-yl)methyl]piperazin-1-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]+	505.18818	231.0
[M+Na]+	527.17012	240.7
[M-H]-	503.17362	237.6
[M+NH4]+	522.21472	230.4
[M+K]+	543.14406	230.8
[M+H-H2O]+	487.17816	219.4
[M+HCOO]-	549.17910	238.6
[M+CH3COO]-	563.19475	235.8
[M+Na-2H]-	525.15557	223.7
[M]+	504.18035	231.8
[M]-	504.18145	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.18818

231.0

[M+Na]+

527.17012

240.7

[M-H]-

503.17362

237.6

[M+NH4]+

522.21472

230.4

[M+K]+

543.14406

230.8

[M+H-H2O]+

487.17816

219.4

[M+HCOO]-

549.17910

238.6

[M+CH3COO]-

563.19475

235.8

[M+Na-2H]-

525.15557

223.7

[M]+

504.18035

231.8

[M]-

504.18145

231.8

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

Chembl4447556

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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