CID 78358543

3-acetyljesaconitine

Structural Information

Molecular Formula
C37H51NO13
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=C(C=C7)OC)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)OC(=O)C)COC
InChI
InChI=1S/C37H51NO13/c1-9-38-16-34(17-44-4)23(49-18(2)39)14-24(46-6)36-22-15-35(43)31(50-33(42)20-10-12-21(45-5)13-11-20)25(22)37(51-19(3)40,30(41)32(35)48-8)26(29(36)38)27(47-7)28(34)36/h10-13,22-32,41,43H,9,14-17H2,1-8H3/t22-,23-,24+,25-,26?,27+,28-,29?,30+,31-,32+,34+,35-,36?,37-/m1/s1
InChIKey
CNLXQWRNADIJPA-KAAADNTHSA-N
Compound name
[(2R,3R,4R,5R,6S,7S,8R,13R,14R,16S,17S,18R)-8,14-diacetyloxy-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

717.33606 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.34334 269.7
[M+Na]+ 740.32528 273.3
[M-H]- 716.32878 267.6
[M+NH4]+ 735.36988 270.6
[M+K]+ 756.29922 266.5
[M+H-H2O]+ 700.33332 257.7
[M+HCOO]- 762.33426 271.9
[M+CH3COO]- 776.34991 283.4
[M+Na-2H]- 738.31073 278.7
[M]+ 717.33551 275.7
[M]- 717.33661 275.7
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.