PubChemLite - 20232-93-3 (C30H40N2O4)

Structural Information

Molecular Formula

SMILES

CC1CC2=CC3=C(C=C2CN1CCCCCCCCN4CC5=CC6=C(C=C5CC4C)OCO6)OCO3

InChI

InChI=1S/C30H40N2O4/c1-21-11-23-13-27-29(35-19-33-27)15-25(23)17-31(21)9-7-5-3-4-6-8-10-32-18-26-16-30-28(34-20-36-30)14-24(26)12-22(32)2/h13-16,21-22H,3-12,17-20H2,1-2H3

InChIKey

AZFZPUCSMOQADO-UHFFFAOYSA-N

Compound name

7-methyl-6-[8-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)octyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline

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]+	493.30608	224.8
[M+Na]+	515.28802	228.6
[M-H]-	491.29152	232.3
[M+NH4]+	510.33262	231.0
[M+K]+	531.26196	225.8
[M+H-H2O]+	475.29606	215.7
[M+HCOO]-	537.29700	229.0
[M+CH3COO]-	551.31265	230.3
[M+Na-2H]-	513.27347	219.2
[M]+	492.29825	227.5
[M]-	492.29935	227.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.30608

224.8

[M+Na]+

515.28802

228.6

[M-H]-

491.29152

232.3

[M+NH4]+

510.33262

231.0

[M+K]+

531.26196

225.8

[M+H-H2O]+

475.29606

215.7

[M+HCOO]-

537.29700

229.0

[M+CH3COO]-

551.31265

230.3

[M+Na-2H]-

513.27347

219.2

[M]+

492.29825

227.5

[M]-

492.29935

227.5

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

20232-93-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe