PubChemLite - Schembl4805424 (C22H26F2N4O3)

Structural Information

Molecular Formula

SMILES

CC(C)OCCCNCC1=CN(C2=CN=C(C=C21)C(=O)NO)CC3=C(C=C(C=C3)F)F

InChI

InChI=1S/C22H26F2N4O3/c1-14(2)31-7-3-6-25-10-16-13-28(12-15-4-5-17(23)8-19(15)24)21-11-26-20(9-18(16)21)22(29)27-30/h4-5,8-9,11,13-14,25,30H,3,6-7,10,12H2,1-2H3,(H,27,29)

InChIKey

XZFJPGCPKIFGKC-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-N-hydroxy-3-[(3-propan-2-yloxypropylamino)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]+	433.20458	202.5
[M+Na]+	455.18652	209.2
[M-H]-	431.19002	204.1
[M+NH4]+	450.23112	211.2
[M+K]+	471.16046	203.4
[M+H-H2O]+	415.19456	190.8
[M+HCOO]-	477.19550	220.5
[M+CH3COO]-	491.21115	233.8
[M+Na-2H]-	453.17197	201.7
[M]+	432.19675	205.2
[M]-	432.19785	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.20458

202.5

[M+Na]+

455.18652

209.2

[M-H]-

431.19002

204.1

[M+NH4]+

450.23112

211.2

[M+K]+

471.16046

203.4

[M+H-H2O]+

415.19456

190.8

[M+HCOO]-

477.19550

220.5

[M+CH3COO]-

491.21115

233.8

[M+Na-2H]-

453.17197

201.7

[M]+

432.19675

205.2

[M]-

432.19785

205.2

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

Schembl4805424

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe