PubChemLite - Nsc-134754 (C27H34N2O2)

Structural Information

Molecular Formula

SMILES

CCC1=C(C[C@@H]2C3=CC(=C(C=C3CCN2C1)OC)OC)C[C@@H]4C5=CC=CC=C5CCN4

InChI

InChI=1S/C27H34N2O2/c1-4-18-17-29-12-10-20-15-26(30-2)27(31-3)16-23(20)25(29)14-21(18)13-24-22-8-6-5-7-19(22)9-11-28-24/h5-8,15-16,24-25,28H,4,9-14,17H2,1-3H3/t24-,25-/m1/s1

InChIKey

HDIJLRXRAJUXQB-JWQCQUIFSA-N

Compound name

(11bR)-3-ethyl-9,10-dimethoxy-2-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine

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]+	419.26930	207.4
[M+Na]+	441.25124	211.3
[M-H]-	417.25474	210.3
[M+NH4]+	436.29584	216.6
[M+K]+	457.22518	203.6
[M+H-H2O]+	401.25928	194.9
[M+HCOO]-	463.26022	214.6
[M+CH3COO]-	477.27587	212.8
[M+Na-2H]-	439.23669	207.2
[M]+	418.26147	203.3
[M]-	418.26257	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.26930

207.4

[M+Na]+

441.25124

211.3

[M-H]-

417.25474

210.3

[M+NH4]+

436.29584

216.6

[M+K]+

457.22518

203.6

[M+H-H2O]+

401.25928

194.9

[M+HCOO]-

463.26022

214.6

[M+CH3COO]-

477.27587

212.8

[M+Na-2H]-

439.23669

207.2

[M]+

418.26147

203.3

[M]-

418.26257

203.3

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

Nsc-134754

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe