CID 3038254

Sinomenine a dimethiodide

Structural Information

Molecular Formula
C40H48N2O6
SMILES
C[N+]1(CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CC[N+]6(C)C)OC)OC)OC)OC)C
InChI
InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-35-21-26(11-14-33(35)43-5)20-32-38-28(16-18-42(32,3)4)23-37(45-7)39(46-8)40(38)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32-/m0/s1
InChIKey
IQCAUCYXAHXBEM-ACHIHNKUSA-N
Compound name
(1S,14S)-9,20,21,25-tetramethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

652.35126 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.35854 242.1
[M+Na]+ 675.34048 235.7
[M-H]- 651.34398 230.6
[M+NH4]+ 670.38508 243.1
[M+K]+ 691.31442 228.4
[M+H-H2O]+ 635.34852 230.5
[M+HCOO]- 697.34946 227.9
[M+CH3COO]- 711.36511 236.7
[M+Na-2H]- 673.32593 246.7
[M]+ 652.35071 242.7
[M]- 652.35181 242.7
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.