PubChemLite - Schembl4799805 (C23H26F2N4O2)

Structural Information

Molecular Formula

SMILES

CCCN(CC1CC1)CC2=CN(C3=CN=C(C=C32)C(=O)NO)CC4=C(C=C(C=C4)F)F

InChI

InChI=1S/C23H26F2N4O2/c1-2-7-28(11-15-3-4-15)12-17-14-29(13-16-5-6-18(24)8-20(16)25)22-10-26-21(9-19(17)22)23(30)27-31/h5-6,8-10,14-15,31H,2-4,7,11-13H2,1H3,(H,27,30)

InChIKey

UJNCLKMAJSVDAC-UHFFFAOYSA-N

Compound name

3-[[cyclopropylmethyl(propyl)amino]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxypyrrolo[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]+	429.20968	197.6
[M+Na]+	451.19162	206.3
[M-H]-	427.19512	203.7
[M+NH4]+	446.23622	202.6
[M+K]+	467.16556	198.3
[M+H-H2O]+	411.19966	186.5
[M+HCOO]-	473.20060	217.2
[M+CH3COO]-	487.21625	236.2
[M+Na-2H]-	449.17707	197.1
[M]+	428.20185	202.1
[M]-	428.20295	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.20968

197.6

[M+Na]+

451.19162

206.3

[M-H]-

427.19512

203.7

[M+NH4]+

446.23622

202.6

[M+K]+

467.16556

198.3

[M+H-H2O]+

411.19966

186.5

[M+HCOO]-

473.20060

217.2

[M+CH3COO]-

487.21625

236.2

[M+Na-2H]-

449.17707

197.1

[M]+

428.20185

202.1

[M]-

428.20295

202.1

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

Schembl4799805

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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