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 277.2
[M+Na]+ 1017.4486 289.9
[M-H]- 993.45212 276.5
[M+NH4]+ 1012.4932 282.5
[M+K]+ 1033.4226 266.3
[M+H-H2O]+ 977.45666 263.9
[M+HCOO]- 1039.4576 283.6
[M+CH3COO]- 1053.4733 313.7
[M+Na-2H]- 1015.4341 301.6
[M]+ 994.45885 320.4
[M]- 994.45995 320.4
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.