PubChemLite - Schembl4805325 (C22H26FN5O2)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)CC2=CN(C3=CN=C(C=C32)C(=O)N(C)O)CC4=CC=C(C=C4)F

InChI

InChI=1S/C22H26FN5O2/c1-25-7-9-27(10-8-25)14-17-15-28(13-16-3-5-18(23)6-4-16)21-12-24-20(11-19(17)21)22(29)26(2)30/h3-6,11-12,15,30H,7-10,13-14H2,1-2H3

InChIKey

YUPZNRBJZQXNNA-UHFFFAOYSA-N

Compound name

1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methyl-3-[(4-methylpiperazin-1-yl)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]+	412.21434	200.1
[M+Na]+	434.19628	206.7
[M-H]-	410.19978	204.3
[M+NH4]+	429.24088	207.3
[M+K]+	450.17022	200.5
[M+H-H2O]+	394.20432	187.2
[M+HCOO]-	456.20526	213.7
[M+CH3COO]-	470.22091	207.4
[M+Na-2H]-	432.18173	198.7
[M]+	411.20651	199.1
[M]-	411.20761	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.21434

200.1

[M+Na]+

434.19628

206.7

[M-H]-

410.19978

204.3

[M+NH4]+

429.24088

207.3

[M+K]+

450.17022

200.5

[M+H-H2O]+

394.20432

187.2

[M+HCOO]-

456.20526

213.7

[M+CH3COO]-

470.22091

207.4

[M+Na-2H]-

432.18173

198.7

[M]+

411.20651

199.1

[M]-

411.20761

199.1

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

Schembl4805325

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe