CID 53595

Aconitine 3-acetate

Structural Information

Molecular Formula
C36H49NO12
SMILES
CCN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@@]6([C@H](C([C@]4([C@H]5C6OC(=O)C7=CC=CC=C7)OC(=O)C)O)OC)O)C(CC2OC(=O)C)OC)OC)COC
InChI
InChI=1S/C36H49NO12/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(42)30(48-32(41)20-12-10-9-11-13-20)24(21)36(49-19(3)39,29(40)31(34)46-7)25(28(35)37)26(45-6)27(33)35/h9-13,21-31,40,42H,8,14-17H2,1-7H3/t21-,22?,23?,24-,25?,26?,27-,28-,29?,30?,31+,33?,34-,35?,36-/m1/s1
InChIKey
RIPYIJVYDYCPKW-WEVHBWGYSA-N
Compound name
[(2R,3R,5R,6S,8R,10R,17S)-8,14-diacetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

687.3255 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.332776 246.2
[M+Na]+ 710.314718 246.0
[M-H]- 686.318224 246.1
[M+NH4]+ 705.359323 257.8
[M+K]+ 726.288658 246.9
[M+H-H2O]+ 670.322760 239.6
[M+HCOO]- 732.323701 240.8
[M+CH3COO]- 746.339351 277.4
[M+Na-2H]- 708.300166 273.7
[M]+ 687.32495142 271.3
[M]- 687.32604858 271.3
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

No patent data available for this compound.