PubChemLite - Schembl4802934 (C24H28F2N4O2)

Structural Information

Molecular Formula

SMILES

C[C@H](C1CCCCC1)NCC2=CN(C3=CN=C(C=C32)C(=O)NO)CC4=C(C=C(C=C4)F)F

InChI

InChI=1S/C24H28F2N4O2/c1-15(16-5-3-2-4-6-16)27-11-18-14-30(13-17-7-8-19(25)9-21(17)26)23-12-28-22(10-20(18)23)24(31)29-32/h7-10,12,14-16,27,32H,2-6,11,13H2,1H3,(H,29,31)/t15-/m1/s1

InChIKey

MYIWZZOYIVTSMQ-OAHLLOKOSA-N

Compound name

3-[[[(1R)-1-cyclohexylethyl]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]+	443.22530	204.7
[M+Na]+	465.20724	209.1
[M-H]-	441.21074	208.4
[M+NH4]+	460.25184	212.3
[M+K]+	481.18118	202.1
[M+H-H2O]+	425.21528	192.3
[M+HCOO]-	487.21622	218.9
[M+CH3COO]-	501.23187	234.8
[M+Na-2H]-	463.19269	202.3
[M]+	442.21747	200.1
[M]-	442.21857	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.22530

204.7

[M+Na]+

465.20724

209.1

[M-H]-

441.21074

208.4

[M+NH4]+

460.25184

212.3

[M+K]+

481.18118

202.1

[M+H-H2O]+

425.21528

192.3

[M+HCOO]-

487.21622

218.9

[M+CH3COO]-

501.23187

234.8

[M+Na-2H]-

463.19269

202.3

[M]+

442.21747

200.1

[M]-

442.21857

200.1

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

Schembl4802934

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe