CID 24987000

8lqm0d3o3c

Structural Information

Molecular Formula
C52H68N2O12
SMILES
C[N@+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCCOC(=O)/C=C/C(=O)OCCC[N@@+]4(CCC5=CC(=C(C=C5[C@H]4CC6=CC(=C(C=C6)OC)OC)OC)OC)C
InChI
InChI=1S/C52H68N2O12/c1-53(23-19-37-31-47(61-7)49(63-9)33-39(37)41(53)27-35-13-15-43(57-3)45(29-35)59-5)21-11-25-65-51(55)17-18-52(56)66-26-12-22-54(2)24-20-38-32-48(62-8)50(64-10)34-40(38)42(54)28-36-14-16-44(58-4)46(30-36)60-6/h13-18,29-34,41-42H,11-12,19-28H2,1-10H3/q+2/b18-17+/t41-,42-,53-,54-/m1/s1
InChIKey
VAAOJRNWUCWLCQ-QZFJSFTMSA-N
Compound name
bis[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

2
Patents

912.47723 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 913.48451 328.4
[M+Na]+ 935.46645 323.9
[M-H]- 911.46995 335.2
[M+NH4]+ 930.51105 318.4
[M+K]+ 951.44039 313.9
[M+H-H2O]+ 895.47449 313.4
[M+HCOO]- 957.47543 328.7
[M+CH3COO]- 971.49108 302.1
[M+Na-2H]- 933.45190 324.2
[M]+ 912.47668 338.5
[M]- 912.47778 338.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe