CID 129630768

Av430a

Structural Information

Molecular Formula
C53H71ClN2O14
SMILES
C[N@+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)CCCOC(=O)/C(=C/C(=O)OCCC[N@+]4(CCC5C=C(C(=CC5[C@@H]4C6=CC(=C(C(=C6)OC)OC)OC)OC)OC)C)/Cl
InChI
InChI=1S/C53H71ClN2O14/c1-55(19-15-34-26-41(59-3)43(61-5)30-37(34)40(55)23-33-24-45(63-7)51(67-11)46(25-33)64-8)17-13-22-70-53(58)39(54)32-49(57)69-21-14-18-56(2)20-16-35-27-42(60-4)44(62-6)31-38(35)50(56)36-28-47(65-9)52(68-12)48(29-36)66-10/h24-32,35,38,40,50H,13-23H2,1-12H3/q+2/b39-32-/t35?,38?,40-,50+,55-,56+/m1/s1
InChIKey
ITNYMTFHBKYFIM-FJYQGKDKSA-N
Compound name
4-O-[3-[(1R,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-2-chlorobut-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

994.4594 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.46668 279.3
[M+Na]+ 1017.4486 281.6
[M+NH4]+ 1012.4932 281.0
[M+K]+ 1033.4226 284.3
[M-H]- 993.45212 276.4
[M+Na-2H]- 1015.4341 298.5
[M]+ 994.45885 279.6
[M]- 994.45995 279.6
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

No patent data available for this compound.