PubChemLite - Chembl380426 (C30H32FN7O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H32FN7O5S/c1-15-4-7-22-18(10-15)23(33-34-30(32)44)28(40)38(22)14-36-9-8-35(12-16(36)2)25-21(31)11-19-24(27(25)43-3)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,(H2,32,44)(H,41,42)

InChIKey

ITRVWESFXRRSRK-UHFFFAOYSA-N

Compound name

7-[4-[[3-(carbamothioyldiazenyl)-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]+	622.22428	247.1
[M+Na]+	644.20622	255.6
[M-H]-	620.20972	254.9
[M+NH4]+	639.25082	243.0
[M+K]+	660.18016	246.2
[M+H-H2O]+	604.21426	237.9
[M+HCOO]-	666.21520	255.2
[M+CH3COO]-	680.23085	250.7
[M+Na-2H]-	642.19167	241.7
[M]+	621.21645	253.7
[M]-	621.21755	253.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

622.22428

247.1

[M+Na]+

644.20622

255.6

[M-H]-

620.20972

254.9

[M+NH4]+

639.25082

243.0

[M+K]+

660.18016

246.2

[M+H-H2O]+

604.21426

237.9

[M+HCOO]-

666.21520

255.2

[M+CH3COO]-

680.23085

250.7

[M+Na-2H]-

642.19167

241.7

[M]+

621.21645

253.7

[M]-

621.21755

253.7

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

Chembl380426

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe