PubChemLite - 1-[4-(octahydro-pyrido[1,2-a]pyrazin-2-yl)-phenyl]-2-phenyl-1,2,3,4-tetrahydro-isoquinolin-6-ol (C29H33N3O)

Structural Information

Molecular Formula

SMILES

C1CCN2CCN(C[C@@H]2C1)C3=CC=C(C=C3)[C@@H]4C5=C(CCN4C6=CC=CC=C6)C=C(C=C5)O

InChI

InChI=1S/C29H33N3O/c33-27-13-14-28-23(20-27)15-17-32(25-6-2-1-3-7-25)29(28)22-9-11-24(12-10-22)31-19-18-30-16-5-4-8-26(30)21-31/h1-3,6-7,9-14,20,26,29,33H,4-5,8,15-19,21H2/t26-,29+/m0/s1

InChIKey

ZGHFWBDHZZKWSI-LITSAYRRSA-N

Compound name

(1R)-1-[4-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol

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]+	440.26964	211.7
[M+Na]+	462.25158	213.1
[M-H]-	438.25508	217.2
[M+NH4]+	457.29618	215.9
[M+K]+	478.22552	203.7
[M+H-H2O]+	422.25962	195.9
[M+HCOO]-	484.26056	216.5
[M+CH3COO]-	498.27621	215.2
[M+Na-2H]-	460.23703	210.5
[M]+	439.26181	199.9
[M]-	439.26291	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.26964

211.7

[M+Na]+

462.25158

213.1

[M-H]-

438.25508

217.2

[M+NH4]+

457.29618

215.9

[M+K]+

478.22552

203.7

[M+H-H2O]+

422.25962

195.9

[M+HCOO]-

484.26056

216.5

[M+CH3COO]-

498.27621

215.2

[M+Na-2H]-

460.23703

210.5

[M]+

439.26181

199.9

[M]-

439.26291

199.9

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

1-[4-(octahydro-pyrido[1,2-a]pyrazin-2-yl)-phenyl]-2-phenyl-1,2,3,4-tetrahydro-isoquinolin-6-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe