PubChemLite - 81074-94-4 (C29H32N2O5)

Structural Information

Molecular Formula

SMILES

CN1CCC2=C(C(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC)CNC(=O)C5=CC=CC=C5

InChI

InChI=1S/C29H32N2O5/c1-31-12-11-19-21(16-30-29(32)17-9-7-6-8-10-17)27(35-4)28(36-5)26-20-15-24(34-3)23(33-2)14-18(20)13-22(31)25(19)26/h6-10,14-15,22H,11-13,16H2,1-5H3,(H,30,32)/t22-/m0/s1

InChIKey

ILXXCCKMTGQDEG-QFIPXVFZSA-N

Compound name

N-[[(6aS)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl]methyl]benzamide

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]+	489.23838	222.0
[M+Na]+	511.22032	227.0
[M-H]-	487.22382	228.0
[M+NH4]+	506.26492	230.4
[M+K]+	527.19426	223.1
[M+H-H2O]+	471.22836	209.6
[M+HCOO]-	533.22930	234.5
[M+CH3COO]-	547.24495	249.4
[M+Na-2H]-	509.20577	222.5
[M]+	488.23055	227.5
[M]-	488.23165	227.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.23838

222.0

[M+Na]+

511.22032

227.0

[M-H]-

487.22382

228.0

[M+NH4]+

506.26492

230.4

[M+K]+

527.19426

223.1

[M+H-H2O]+

471.22836

209.6

[M+HCOO]-

533.22930

234.5

[M+CH3COO]-

547.24495

249.4

[M+Na-2H]-

509.20577

222.5

[M]+

488.23055

227.5

[M]-

488.23165

227.5

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

81074-94-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe