CID 16401314

Mesaconitine

Structural Information

Molecular Formula
C33H45NO11
SMILES
CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](C[C@H]([C@@]7([C@H]5[C@H]([C@H]2[C@H]6N(C7)C)OC)COC)O)OC
InChI
InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25-,26+,27-,28+,30+,31-,32+,33-/m1/s1
InChIKey
XUHJBXVYNBQQBD-GQPWXMLZSA-N
Compound name
[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

108
References

353
Patents

631.29926 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.30654 236.7
[M+Na]+ 654.28848 238.1
[M-H]- 630.29198 236.2
[M+NH4]+ 649.33308 250.3
[M+K]+ 670.26242 237.4
[M+H-H2O]+ 614.29652 229.9
[M+HCOO]- 676.29746 231.6
[M+CH3COO]- 690.31311 266.2
[M+Na-2H]- 652.27393 235.1
[M]+ 631.29871 243.5
[M]- 631.29981 243.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe