PubChemLite - Schembl4804946 (C24H30F2N6O2)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)CCCNCC2=CN(C3=CN=C(C=C32)C(=O)NO)CC4=C(C=C(C=C4)F)F

InChI

InChI=1S/C24H30F2N6O2/c1-30-7-9-31(10-8-30)6-2-5-27-13-18-16-32(15-17-3-4-19(25)11-21(17)26)23-14-28-22(12-20(18)23)24(33)29-34/h3-4,11-12,14,16,27,34H,2,5-10,13,15H2,1H3,(H,29,33)

InChIKey

UKDNCWXXOVQPLH-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-N-hydroxy-3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]pyrrolo[2,3-c]pyridine-5-carboxamide

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]+	473.24712	213.8
[M+Na]+	495.22906	219.3
[M-H]-	471.23256	215.2
[M+NH4]+	490.27366	217.7
[M+K]+	511.20300	211.1
[M+H-H2O]+	455.23710	199.7
[M+HCOO]-	517.23804	226.1
[M+CH3COO]-	531.25369	240.5
[M+Na-2H]-	493.21451	211.9
[M]+	472.23929	211.2
[M]-	472.24039	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.24712

213.8

[M+Na]+

495.22906

219.3

[M-H]-

471.23256

215.2

[M+NH4]+

490.27366

217.7

[M+K]+

511.20300

211.1

[M+H-H2O]+

455.23710

199.7

[M+HCOO]-

517.23804

226.1

[M+CH3COO]-

531.25369

240.5

[M+Na-2H]-

493.21451

211.9

[M]+

472.23929

211.2

[M]-

472.24039

211.2

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

Schembl4804946

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe