PubChemLite - Nsc730502 (C26H22ClFN4O5)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)CN5C6=C(C=C(C=C6)Cl)C(=O)C5=O)F)C(=O)O

InChI

InChI=1S/C26H22ClFN4O5/c27-14-1-4-20-16(9-14)24(34)25(35)32(20)13-29-5-7-30(8-6-29)22-11-21-17(10-19(22)28)23(33)18(26(36)37)12-31(21)15-2-3-15/h1,4,9-12,15H,2-3,5-8,13H2,(H,36,37)

InChIKey

LVYZXKSAINTEJY-UHFFFAOYSA-N

Compound name

7-[4-[(5-chloro-2,3-dioxoindol-1-yl)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-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]+	525.13358	230.1
[M+Na]+	547.11552	240.5
[M-H]-	523.11902	236.4
[M+NH4]+	542.16012	229.5
[M+K]+	563.08946	230.2
[M+H-H2O]+	507.12356	218.6
[M+HCOO]-	569.12450	233.7
[M+CH3COO]-	583.14015	234.9
[M+Na-2H]-	545.10097	222.9
[M]+	524.12575	232.7
[M]-	524.12685	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.13358

230.1

[M+Na]+

547.11552

240.5

[M-H]-

523.11902

236.4

[M+NH4]+

542.16012

229.5

[M+K]+

563.08946

230.2

[M+H-H2O]+

507.12356

218.6

[M+HCOO]-

569.12450

233.7

[M+CH3COO]-

583.14015

234.9

[M+Na-2H]-

545.10097

222.9

[M]+

524.12575

232.7

[M]-

524.12685

232.7

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

Nsc730502

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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