CID 78358536

10-oh-mesaconitine

Structural Information

Molecular Formula
C33H45NO12
SMILES
CC(=O)O[C@]12[C@H]3[C@H]([C@](C[C@]3(C45[C@H](C[C@H]([C@@]6([C@H]4[C@H](C1C5N(C6)C)OC)COC)O)OC)O)([C@H]([C@@H]2O)OC)O)OC(=O)C7=CC=CC=C7
InChI
InChI=1S/C33H45NO12/c1-16(35)46-33-20-21(43-5)22-29(15-41-3)14-34(2)24(20)32(22,19(42-4)12-18(29)36)31(40)13-30(39,27(44-6)25(33)37)26(23(31)33)45-28(38)17-10-8-7-9-11-17/h7-11,18-27,36-37,39-40H,12-15H2,1-6H3/t18-,19+,20?,21+,22-,23+,24?,25+,26-,27+,29+,30-,31+,32?,33+/m1/s1
InChIKey
GPTAWZLFSGYZGC-KMCXPBINSA-N
Compound name
[(2S,3S,4R,5R,6S,7S,8S,13R,14R,16S,17R,18R)-8-acetyloxy-2,5,7,14-tetrahydroxy-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
1
Annotation Hits

0
References

1
Patents

647.2942 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.30148 257.4
[M+Na]+ 670.28342 261.4
[M-H]- 646.28692 254.3
[M+NH4]+ 665.32802 258.1
[M+K]+ 686.25736 255.5
[M+H-H2O]+ 630.29146 245.5
[M+HCOO]- 692.29240 259.7
[M+CH3COO]- 706.30805 266.3
[M+Na-2H]- 668.26887 265.4
[M]+ 647.29365 261.3
[M]- 647.29475 261.3
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