PubChemLite - 20232-94-4 (C32H44N2O4)

Structural Information

Molecular Formula

SMILES

CC1CC2=CC3=C(C=C2CN1CCCCCCCCCCN4CC5=CC6=C(C=C5CC4C)OCO6)OCO3

InChI

InChI=1S/C32H44N2O4/c1-23-13-25-15-29-31(37-21-35-29)17-27(25)19-33(23)11-9-7-5-3-4-6-8-10-12-34-20-28-18-32-30(36-22-38-32)16-26(28)14-24(34)2/h15-18,23-24H,3-14,19-22H2,1-2H3

InChIKey

OEGSRKSSOZLYQD-UHFFFAOYSA-N

Compound name

7-methyl-6-[10-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)decyl]-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]+	521.33738	233.7
[M+Na]+	543.31932	236.4
[M-H]-	519.32282	240.7
[M+NH4]+	538.36392	238.6
[M+K]+	559.29326	233.3
[M+H-H2O]+	503.32736	224.1
[M+HCOO]-	565.32830	237.1
[M+CH3COO]-	579.34395	238.2
[M+Na-2H]-	541.30477	227.0
[M]+	520.32955	236.8
[M]-	520.33065	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.33738

233.7

[M+Na]+

543.31932

236.4

[M-H]-

519.32282

240.7

[M+NH4]+

538.36392

238.6

[M+K]+

559.29326

233.3

[M+H-H2O]+

503.32736

224.1

[M+HCOO]-

565.32830

237.1

[M+CH3COO]-

579.34395

238.2

[M+Na-2H]-

541.30477

227.0

[M]+

520.32955

236.8

[M]-

520.33065

236.8

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

20232-94-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe