PubChemLite - Schembl4808401 (C23H26FN3O5)

Structural Information

Molecular Formula

SMILES

CC1(OC[C@H](O1)COCC2=CN(C3=CN=C(C=C32)C(=O)N(C)O)CC4=CC=C(C=C4)F)C

InChI

InChI=1S/C23H26FN3O5/c1-23(2)31-14-18(32-23)13-30-12-16-11-27(10-15-4-6-17(24)7-5-15)21-9-25-20(8-19(16)21)22(28)26(3)29/h4-9,11,18,29H,10,12-14H2,1-3H3/t18-/m1/s1

InChIKey

HXYHIYVCPIBFGX-GOSISDBHSA-N

Compound name

3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethyl]-1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[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]+	444.19292	203.9
[M+Na]+	466.17486	211.7
[M-H]-	442.17836	213.1
[M+NH4]+	461.21946	213.9
[M+K]+	482.14880	210.5
[M+H-H2O]+	426.18290	194.6
[M+HCOO]-	488.18384	220.9
[M+CH3COO]-	502.19949	232.3
[M+Na-2H]-	464.16031	202.8
[M]+	443.18509	210.5
[M]-	443.18619	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.19292

203.9

[M+Na]+

466.17486

211.7

[M-H]-

442.17836

213.1

[M+NH4]+

461.21946

213.9

[M+K]+

482.14880

210.5

[M+H-H2O]+

426.18290

194.6

[M+HCOO]-

488.18384

220.9

[M+CH3COO]-

502.19949

232.3

[M+Na-2H]-

464.16031

202.8

[M]+

443.18509

210.5

[M]-

443.18619

210.5

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

Schembl4808401

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe