PubChemLite - Wu73f8vfa7 (C31H33FN4O9)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)OCCCCO[N+](=O)[O-])OC(=O)C2=CN(C3=CC(=C(C=C3C2=O)F)N4CCNCC4)C5CC5

InChI

InChI=1S/C31H33FN4O9/c1-42-28-16-20(5-9-29(37)43-14-2-3-15-44-36(40)41)4-8-27(28)45-31(39)23-19-35(21-6-7-21)25-18-26(34-12-10-33-11-13-34)24(32)17-22(25)30(23)38/h4-5,8-9,16-19,21,33H,2-3,6-7,10-15H2,1H3/b9-5+

InChIKey

MTMKUFHRVAGKHI-WEVVVXLNSA-N

Compound name

[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate

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]+	625.23042	243.6
[M+Na]+	647.21236	244.9
[M-H]-	623.21586	248.7
[M+NH4]+	642.25696	234.9
[M+K]+	663.18630	234.3
[M+H-H2O]+	607.22040	234.3
[M+HCOO]-	669.22134	252.7
[M+CH3COO]-	683.23699	255.2
[M+Na-2H]-	645.19781	242.0
[M]+	624.22259	245.4
[M]-	624.22369	245.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.23042

243.6

[M+Na]+

647.21236

244.9

[M-H]-

623.21586

248.7

[M+NH4]+

642.25696

234.9

[M+K]+

663.18630

234.3

[M+H-H2O]+

607.22040

234.3

[M+HCOO]-

669.22134

252.7

[M+CH3COO]-

683.23699

255.2

[M+Na-2H]-

645.19781

242.0

[M]+

624.22259

245.4

[M]-

624.22369

245.4

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

Wu73f8vfa7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe