PubChemLite - Chembl383731 (C30H32FN7O6)

Structural Information

Molecular Formula

SMILES

CC1CN(CCN1CN2C3=C(C=C(C=C3)C)C(=C2O)N=NC(=O)N)C4=C(C=C5C(=C4OC)N(C=C(C5=O)C(=O)O)C6CC6)F

InChI

InChI=1S/C30H32FN7O6/c1-15-4-7-22-18(10-15)23(33-34-30(32)43)28(40)38(22)14-36-9-8-35(12-16(36)2)25-21(31)11-19-24(27(25)44-3)37(17-5-6-17)13-20(26(19)39)29(41)42/h4,7,10-11,13,16-17,40H,5-6,8-9,12,14H2,1-3H3,(H2,32,43)(H,41,42)

InChIKey

FVEGRXPPWMUYKC-UHFFFAOYSA-N

Compound name

7-[4-[[3-(carbamoyldiazenyl)-2-hydroxy-5-methylindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-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]+	606.24708	249.4
[M+Na]+	628.22902	257.9
[M-H]-	604.23252	257.9
[M+NH4]+	623.27362	245.0
[M+K]+	644.20296	249.5
[M+H-H2O]+	588.23706	238.6
[M+HCOO]-	650.23800	261.7
[M+CH3COO]-	664.25365	274.0
[M+Na-2H]-	626.21447	243.8
[M]+	605.23925	254.7
[M]-	605.24035	254.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.24708

249.4

[M+Na]+

628.22902

257.9

[M-H]-

604.23252

257.9

[M+NH4]+

623.27362

245.0

[M+K]+

644.20296

249.5

[M+H-H2O]+

588.23706

238.6

[M+HCOO]-

650.23800

261.7

[M+CH3COO]-

664.25365

274.0

[M+Na-2H]-

626.21447

243.8

[M]+

605.23925

254.7

[M]-

605.24035

254.7

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

Chembl383731

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe