CID 78358545

Pyromesaconitine

Structural Information

Molecular Formula
C31H41NO9
SMILES
CN1C[C@@]2([C@@H](C[C@@H](C34[C@@H]2[C@H](C(C31)[C@@H]5[C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H](C5=O)OC)O)OC)OC)O)COC
InChI
InChI=1S/C31H41NO9/c1-32-13-29(14-37-2)17(33)11-18(38-3)31-16-12-30(36)26(41-28(35)15-9-7-6-8-10-15)19(16)20(22(34)27(30)40-5)21(25(31)32)23(39-4)24(29)31/h6-10,16-21,23-27,33,36H,11-14H2,1-5H3/t16-,17-,18+,19+,20+,21?,23+,24-,25?,26-,27+,29+,30-,31?/m1/s1
InChIKey
HUBXRRHLHLNGHA-MKAPYGNESA-N
Compound name
[(2R,3S,4R,5R,6R,8S,13R,14R,16S,17S,18R)-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-7-oxo-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

12
Patents

571.27814 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.28542 227.5
[M+Na]+ 594.26736 230.0
[M-H]- 570.27086 228.8
[M+NH4]+ 589.31196 242.6
[M+K]+ 610.24130 227.1
[M+H-H2O]+ 554.27540 219.5
[M+HCOO]- 616.27634 225.5
[M+CH3COO]- 630.29199 258.2
[M+Na-2H]- 592.25281 224.5
[M]+ 571.27759 232.1
[M]- 571.27869 232.1
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