PubChemLite - Schembl4806770 (C23H29FN4O3)

Structural Information

Molecular Formula

SMILES

CCCN(CCO)CC1=CN(C2=CN=C(C=C21)C(=O)NOCC)CC3=CC=C(C=C3)F

InChI

InChI=1S/C23H29FN4O3/c1-3-9-27(10-11-29)15-18-16-28(14-17-5-7-19(24)8-6-17)22-13-25-21(12-20(18)22)23(30)26-31-4-2/h5-8,12-13,16,29H,3-4,9-11,14-15H2,1-2H3,(H,26,30)

InChIKey

USLSFDGGCJYMIP-UHFFFAOYSA-N

Compound name

N-ethoxy-1-[(4-fluorophenyl)methyl]-3-[[2-hydroxyethyl(propyl)amino]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]+	429.22966	204.0
[M+Na]+	451.21160	209.8
[M-H]-	427.21510	207.8
[M+NH4]+	446.25620	213.4
[M+K]+	467.18554	204.9
[M+H-H2O]+	411.21964	192.5
[M+HCOO]-	473.22058	224.3
[M+CH3COO]-	487.23623	235.0
[M+Na-2H]-	449.19705	204.4
[M]+	428.22183	209.5
[M]-	428.22293	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.22966

204.0

[M+Na]+

451.21160

209.8

[M-H]-

427.21510

207.8

[M+NH4]+

446.25620

213.4

[M+K]+

467.18554

204.9

[M+H-H2O]+

411.21964

192.5

[M+HCOO]-

473.22058

224.3

[M+CH3COO]-

487.23623

235.0

[M+Na-2H]-

449.19705

204.4

[M]+

428.22183

209.5

[M]-

428.22293

209.5

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

Schembl4806770

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe