PubChemLite - Schembl4806669 (C21H24F2N4O2)

Structural Information

Molecular Formula

SMILES

CCC(CC)NCC1=CN(C2=CN=C(C=C21)C(=O)NO)CC3=C(C=C(C=C3)F)F

InChI

InChI=1S/C21H24F2N4O2/c1-3-16(4-2)24-9-14-12-27(11-13-5-6-15(22)7-18(13)23)20-10-25-19(8-17(14)20)21(28)26-29/h5-8,10,12,16,24,29H,3-4,9,11H2,1-2H3,(H,26,28)

InChIKey

OANSZQDQPQHWOU-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-N-hydroxy-3-[(pentan-3-ylamino)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]+	403.19402	195.7
[M+Na]+	425.17596	203.2
[M-H]-	401.17946	197.5
[M+NH4]+	420.22056	205.8
[M+K]+	441.14990	196.8
[M+H-H2O]+	385.18400	184.4
[M+HCOO]-	447.18494	213.9
[M+CH3COO]-	461.20059	228.8
[M+Na-2H]-	423.16141	195.2
[M]+	402.18619	196.8
[M]-	402.18729	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.19402

195.7

[M+Na]+

425.17596

203.2

[M-H]-

401.17946

197.5

[M+NH4]+

420.22056

205.8

[M+K]+

441.14990

196.8

[M+H-H2O]+

385.18400

184.4

[M+HCOO]-

447.18494

213.9

[M+CH3COO]-

461.20059

228.8

[M+Na-2H]-

423.16141

195.2

[M]+

402.18619

196.8

[M]-

402.18729

196.8

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

Schembl4806669

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe