CID 78358529

Deoxyjesaconitine

Structural Information

Molecular Formula
C35H49NO11
SMILES
CCN1C[C@@]2(CC[C@@H](C34[C@@H]2[C@H](C(C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=C(C=C7)OC)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)COC
InChI
InChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)14-13-22(43-5)34-21-15-33(40)29(46-31(39)19-9-11-20(42-4)12-10-19)23(21)35(47-18(2)37,28(38)30(33)45-7)24(27(34)36)25(44-6)26(32)34/h9-12,21-30,38,40H,8,13-17H2,1-7H3/t21-,22+,23-,24?,25+,26-,27?,28+,29-,30+,32+,33-,34?,35-/m1/s1
InChIKey
FCLBIQAIAWTNDU-NGMWSVNVSA-N
Compound name
[(2R,3R,4R,5R,6S,7S,8R,13S,16S,17R,18R)-8-acetyloxy-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] 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

659.33057 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.33785 243.2
[M+Na]+ 682.31979 244.0
[M-H]- 658.32329 243.4
[M+NH4]+ 677.36439 256.2
[M+K]+ 698.29373 243.6
[M+H-H2O]+ 642.32783 235.7
[M+HCOO]- 704.32877 238.8
[M+CH3COO]- 718.34442 272.7
[M+Na-2H]- 680.30524 241.0
[M]+ 659.33002 251.8
[M]- 659.33112 251.8
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.