PubChemLite - Einecs 264-740-8 (C51H66N2O12)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2CCC(=O)OCCCCCOC(=O)CCN4CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)OC)OC)OC

InChI

InChI=1S/C51H66N2O12/c1-56-42-14-12-34(28-44(42)58-3)26-40-38-32-48(62-7)46(60-5)30-36(38)16-20-52(40)22-18-50(54)64-24-10-9-11-25-65-51(55)19-23-53-21-17-37-31-47(61-6)49(63-8)33-39(37)41(53)27-35-13-15-43(57-2)45(29-35)59-4/h12-15,28-33,40-41H,9-11,16-27H2,1-8H3

InChIKey

KFNBBSMQNSQPPJ-UHFFFAOYSA-N

Compound name

5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate

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]+	899.46883	317.2
[M+Na]+	921.45077	311.9
[M-H]-	897.45427	323.9
[M+NH4]+	916.49537	304.0
[M+K]+	937.42471	313.5
[M+H-H2O]+	881.45881	297.6
[M+HCOO]-	943.45975	319.4
[M+CH3COO]-	957.47540	317.8
[M+Na-2H]-	919.43622	306.0
[M]+	898.46100	331.0
[M]-	898.46210	331.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

899.46883

317.2

[M+Na]+

921.45077

311.9

[M-H]-

897.45427

323.9

[M+NH4]+

916.49537

304.0

[M+K]+

937.42471

313.5

[M+H-H2O]+

881.45881

297.6

[M+HCOO]-

943.45975

319.4

[M+CH3COO]-

957.47540

317.8

[M+Na-2H]-

919.43622

306.0

[M]+

898.46100

331.0

[M]-

898.46210

331.0

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

Einecs 264-740-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe