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 246.6
[M+Na]+ 691.32012 248.0
[M+NH4]+ 686.36472 254.7
[M+K]+ 707.29406 242.1
[M-H]- 667.32362 244.3
[M+Na-2H]- 689.30557 243.2
[M]+ 668.33035 246.0
[M]- 668.33145 246.0
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.