CID 3071737

Lappaconitine diacetate

Structural Information

Molecular Formula
C36H48N2O10
SMILES
CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5(C6OC)OC(=O)C)OC)OC(=O)C)OC)OC(=O)C7=CC=CC=C7NC(=O)C
InChI
InChI=1S/C36H48N2O10/c1-8-38-18-33(48-32(42)22-11-9-10-12-25(22)37-19(2)39)14-13-29(44-6)35-27(33)16-24(30(35)38)34(46-20(3)40)17-26(43-5)23-15-28(35)36(34,31(23)45-7)47-21(4)41/h9-12,23-24,26-31H,8,13-18H2,1-7H3,(H,37,39)
InChIKey
JPENFIXEWVYNHG-UHFFFAOYSA-N
Compound name
(3,8-diacetyloxy-11-ethyl-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl) 2-acetamidobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.3309 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.33818 242.0
[M+Na]+ 691.32012 241.0
[M-H]- 667.32362 243.6
[M+NH4]+ 686.36472 254.9
[M+K]+ 707.29406 241.1
[M+H-H2O]+ 651.32816 234.1
[M+HCOO]- 713.32910 239.6
[M+CH3COO]- 727.34475 278.6
[M+Na-2H]- 689.30557 239.6
[M]+ 668.33035 248.5
[M]- 668.33145 248.5
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

No patent data available for this compound.