CID 78358528

Triacetylaconitine

Structural Information

Molecular Formula
C40H53NO14
SMILES
CCN1C[C@@]2([C@@H](C[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=CC=C7)([C@H]([C@@H]5OC(=O)C)OC)OC(=O)C)OC(=O)C)OC)OC)OC(=O)C)COC
InChI
InChI=1S/C40H53NO14/c1-10-41-18-37(19-47-6)26(51-20(2)42)16-27(48-7)39-25-17-38(54-22(4)44)33(53-36(46)24-14-12-11-13-15-24)28(25)40(55-23(5)45,35(34(38)50-9)52-21(3)43)29(32(39)41)30(49-8)31(37)39/h11-15,25-35H,10,16-19H2,1-9H3/t25-,26-,27+,28-,29?,30+,31-,32?,33-,34+,35+,37+,38-,39?,40-/m1/s1
InChIKey
OBOGIPHSFWTZPA-ZWYYSVDWSA-N
Compound name
[(2R,3R,4R,5R,6S,7S,8R,13R,14R,16S,17S,18R)-5,7,8,14-tetraacetyloxy-11-ethyl-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

771.3466 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.35388 275.6
[M+Na]+ 794.33582 278.5
[M-H]- 770.33932 275.4
[M+NH4]+ 789.38042 276.7
[M+K]+ 810.30976 270.0
[M+H-H2O]+ 754.34386 262.9
[M+HCOO]- 816.34480 277.9
[M+CH3COO]- 830.36045 294.0
[M+Na-2H]- 792.32127 285.6
[M]+ 771.34605 285.0
[M]- 771.34715 285.0
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.