CID 3077438

3-o-anisoyljesaconitine

Structural Information

Molecular Formula
C43H55NO14
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)C8=CC=C(C=C8)OC)COC
InChI
InChI=1S/C43H55NO14/c1-9-44-20-40(21-50-3)28(56-38(47)23-10-14-25(51-4)15-11-23)18-29(53-6)42-27-19-41(49)36(57-39(48)24-12-16-26(52-5)17-13-24)30(27)43(58-22(2)45,35(46)37(41)55-8)31(34(42)44)32(54-7)33(40)42/h10-17,27-37,46,49H,9,18-21H2,1-8H3/t27-,28+,29-,30+,31?,32-,33+,34?,35-,36+,37-,40-,41-,42?,43+/m0/s1
InChIKey
SGMHCUIZVQCKKQ-MRKLIROYSA-N
Compound name
[(2S,3R,4R,5S,6S,7S,8R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-4-(4-methoxybenzoyl)oxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-14-yl] 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

809.36224 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.36952 287.9
[M+Na]+ 832.35146 292.8
[M-H]- 808.35496 287.0
[M+NH4]+ 827.39606 289.5
[M+K]+ 848.32540 284.4
[M+H-H2O]+ 792.35950 274.9
[M+HCOO]- 854.36044 290.4
[M+CH3COO]- 868.37609 293.1
[M+Na-2H]- 830.33691 297.1
[M]+ 809.36169 298.2
[M]- 809.36279 298.2
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.