CID 6454827

64228-77-9

Structural Information

Molecular Formula
C51H66N2O12
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

compound 2d structure
1
Annotation Hits

0
References

31
Patents

898.46155 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.46883 321.2
[M+Na]+ 921.45077 331.6
[M+NH4]+ 916.49537 320.3
[M+K]+ 937.42471 323.8
[M-H]- 897.45427 325.9
[M+Na-2H]- 919.43622 321.1
[M]+ 898.46100 323.7
[M]- 898.46210 323.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe