PubChemLite - Nsc134762 (C31H42N2O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C3CC4(CC5C6=CC(=C(C=C6CCN5CC4CO)OC)OC)C(CN3CCC2=C1)CO)OC

InChI

InChI=1S/C31H42N2O6/c1-36-27-9-19-5-7-32-15-21(17-34)31(13-25(32)23(19)11-29(27)38-3)14-26-24-12-30(39-4)28(37-2)10-20(24)6-8-33(26)16-22(31)18-35/h9-12,21-22,25-26,34-35H,5-8,13-18H2,1-4H3

InChIKey

QJHZBKCUEXKPSQ-UHFFFAOYSA-N

Compound name

[3'-(hydroxymethyl)-9,9',10,10'-tetramethoxy-2,2'-spirobi[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine]-3-yl]methanol

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]+	539.31154	234.1
[M+Na]+	561.29348	236.6
[M-H]-	537.29698	234.7
[M+NH4]+	556.33808	240.6
[M+K]+	577.26742	231.6
[M+H-H2O]+	521.30152	220.2
[M+HCOO]-	583.30246	233.2
[M+CH3COO]-	597.31811	236.4
[M+Na-2H]-	559.27893	231.9
[M]+	538.30371	231.7
[M]-	538.30481	231.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.31154

234.1

[M+Na]+

561.29348

236.6

[M-H]-

537.29698

234.7

[M+NH4]+

556.33808

240.6

[M+K]+

577.26742

231.6

[M+H-H2O]+

521.30152

220.2

[M+HCOO]-

583.30246

233.2

[M+CH3COO]-

597.31811

236.4

[M+Na-2H]-

559.27893

231.9

[M]+

538.30371

231.7

[M]-

538.30481

231.7

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

Nsc134762

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe