PubChemLite - Chembl383701 (C29H29F2N7O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H29F2N7O6/c1-14-11-35(7-8-36(14)13-38-21-6-3-15(30)9-17(21)22(27(38)40)33-34-29(32)43)24-20(31)10-18-23(26(24)44-2)37(16-4-5-16)12-19(25(18)39)28(41)42/h3,6,9-10,12,14,16,40H,4-5,7-8,11,13H2,1-2H3,(H2,32,43)(H,41,42)

InChIKey

QRCNFSBXEVUPSI-UHFFFAOYSA-N

Compound name

7-[4-[[3-(carbamoyldiazenyl)-5-fluoro-2-hydroxyindol-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]+	610.22198	247.1
[M+Na]+	632.20392	256.2
[M-H]-	608.20742	254.6
[M+NH4]+	627.24852	242.6
[M+K]+	648.17786	247.4
[M+H-H2O]+	592.21196	235.6
[M+HCOO]-	654.21290	258.8
[M+CH3COO]-	668.22855	273.7
[M+Na-2H]-	630.18937	241.6
[M]+	609.21415	251.4
[M]-	609.21525	251.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

610.22198

247.1

[M+Na]+

632.20392

256.2

[M-H]-

608.20742

254.6

[M+NH4]+

627.24852

242.6

[M+K]+

648.17786

247.4

[M+H-H2O]+

592.21196

235.6

[M+HCOO]-

654.21290

258.8

[M+CH3COO]-

668.22855

273.7

[M+Na-2H]-

630.18937

241.6

[M]+

609.21415

251.4

[M]-

609.21525

251.4

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

Chembl383701

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe