CID 54834

Ludaconitine diacetate

Structural Information

Molecular Formula
C36H49NO11
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)OC)O)C(CC2OC(=O)C)OC)OC)COC
InChI
InChI=1S/C36H49NO11/c1-8-37-17-33(18-42-4)23(46-19(2)38)14-24(43-5)36-22-15-34(41)25(44-6)16-35(48-20(3)39,27(30(36)37)28(45-7)29(33)36)26(22)31(34)47-32(40)21-12-10-9-11-13-21/h9-13,22-31,41H,8,14-18H2,1-7H3/t22-,23?,24?,25+,26-,27?,28?,29-,30-,31?,33?,34+,35-,36?/m1/s1
InChIKey
SETYSPQJJWEOEA-CJBSRKJYSA-N
Compound name
[(2R,3R,5S,6S,8R,10R,17S)-8,14-diacetyloxy-11-ethyl-5-hydroxy-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

671.33057 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.33785 245.2
[M+Na]+ 694.31979 245.0
[M-H]- 670.32329 246.1
[M+NH4]+ 689.36439 257.9
[M+K]+ 710.29373 245.1
[M+H-H2O]+ 654.32783 237.4
[M+HCOO]- 716.32877 241.1
[M+CH3COO]- 730.34442 275.3
[M+Na-2H]- 692.30524 242.3
[M]+ 671.33002 253.8
[M]- 671.33112 253.8
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.