PubChemLite - Schembl4807121 (C24H25F2N5O3)

Structural Information

Molecular Formula

SMILES

CONC(=O)C1=NC=C2C(=C1)C(=CN2CC3=C(C=C(C=C3)F)F)CN4CC[C@H]5[C@@H](C4)CNC5=O

InChI

InChI=1S/C24H25F2N5O3/c1-34-29-24(33)21-7-19-16(11-30-5-4-18-15(10-30)8-28-23(18)32)13-31(22(19)9-27-21)12-14-2-3-17(25)6-20(14)26/h2-3,6-7,9,13,15,18H,4-5,8,10-12H2,1H3,(H,28,32)(H,29,33)/t15-,18+/m1/s1

InChIKey

KGZYEEIGXJNMOY-QAPCUYQASA-N

Compound name

3-[[(3aR,7aS)-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-N-methoxypyrrolo[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]+	470.19982	210.8
[M+Na]+	492.18176	218.0
[M-H]-	468.18526	214.1
[M+NH4]+	487.22636	217.9
[M+K]+	508.15570	210.2
[M+H-H2O]+	452.18980	198.4
[M+HCOO]-	514.19074	221.5
[M+CH3COO]-	528.20639	217.0
[M+Na-2H]-	490.16721	206.0
[M]+	469.19199	208.4
[M]-	469.19309	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.19982

210.8

[M+Na]+

492.18176

218.0

[M-H]-

468.18526

214.1

[M+NH4]+

487.22636

217.9

[M+K]+

508.15570

210.2

[M+H-H2O]+

452.18980

198.4

[M+HCOO]-

514.19074

221.5

[M+CH3COO]-

528.20639

217.0

[M+Na-2H]-

490.16721

206.0

[M]+

469.19199

208.4

[M]-

469.19309

208.4

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

Schembl4807121

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe