PubChemLite - Chembl382148 (C29H29F2N7O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H29F2N7O5S/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)44)24-20(31)10-18-23(26(24)43-2)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,(H2,32,44)(H,41,42)

InChIKey

BDVMIJOIMDELRH-UHFFFAOYSA-N

Compound name

7-[4-[[3-(carbamothioyldiazenyl)-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]+	626.19918	244.7
[M+Na]+	648.18112	253.7
[M-H]-	624.18462	251.4
[M+NH4]+	643.22572	240.3
[M+K]+	664.15506	243.8
[M+H-H2O]+	608.18916	234.7
[M+HCOO]-	670.19010	252.2
[M+CH3COO]-	684.20575	248.2
[M+Na-2H]-	646.16657	239.3
[M]+	625.19135	250.2
[M]-	625.19245	250.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.19918

244.7

[M+Na]+

648.18112

253.7

[M-H]-

624.18462

251.4

[M+NH4]+

643.22572

240.3

[M+K]+

664.15506

243.8

[M+H-H2O]+

608.18916

234.7

[M+HCOO]-

670.19010

252.2

[M+CH3COO]-

684.20575

248.2

[M+Na-2H]-

646.16657

239.3

[M]+

625.19135

250.2

[M]-

625.19245

250.2

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

Chembl382148

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe