PubChemLite - Preladenant (C25H29N9O3)

Structural Information

Molecular Formula

SMILES

COCCOC1=CC=C(C=C1)N2CCN(CC2)CCN3C4=C(C=N3)C5=NC(=NN5C(=N4)N)C6=CC=CO6

InChI

InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)

InChIKey

DTYWJKSSUANMHD-UHFFFAOYSA-N

Compound name

4-(furan-2-yl)-10-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

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]+	504.24663	212.6
[M+Na]+	526.22857	221.1
[M-H]-	502.23207	219.7
[M+NH4]+	521.27317	213.7
[M+K]+	542.20251	214.9
[M+H-H2O]+	486.23661	199.9
[M+HCOO]-	548.23755	225.0
[M+CH3COO]-	562.25320	219.0
[M+Na-2H]-	524.21402	209.3
[M]+	503.23880	217.9
[M]-	503.23990	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.24663

212.6

[M+Na]+

526.22857

221.1

[M-H]-

502.23207

219.7

[M+NH4]+

521.27317

213.7

[M+K]+

542.20251

214.9

[M+H-H2O]+

486.23661

199.9

[M+HCOO]-

548.23755

225.0

[M+CH3COO]-

562.25320

219.0

[M+Na-2H]-

524.21402

209.3

[M]+

503.23880

217.9

[M]-

503.23990

217.9

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

Preladenant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe