CID 129901844

Nicotinoylgomism q

Structural Information

Molecular Formula
C31H37NO9
SMILES
CC[C@@]1([C@H](CC2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@@H]1OC(=O)C4=CN=CC=C4)OC)OC)OC)OC)OC)OC)C)O
InChI
InChI=1S/C31H37NO9/c1-9-31(34)17(2)13-19-14-21(35-3)25(37-5)27(39-7)23(19)24-20(15-22(36-4)26(38-6)28(24)40-8)29(31)41-30(33)18-11-10-12-32-16-18/h10-12,14-17,29,34H,9,13H2,1-8H3/t17-,29-,31-/m0/s1
InChIKey
LHADZWYZKSGKER-LLNVXLRBSA-N
Compound name
[(8S,9S,10S)-9-ethyl-9-hydroxy-3,4,5,14,15,16-hexamethoxy-10-methyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.2468 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.25408 215.2
[M+Na]+ 590.23602 219.7
[M-H]- 566.23952 217.8
[M+NH4]+ 585.28062 217.9
[M+K]+ 606.20996 219.8
[M+H-H2O]+ 550.24406 208.5
[M+HCOO]- 612.24500 220.0
[M+CH3COO]- 626.26065 254.6
[M+Na-2H]- 588.22147 210.0
[M]+ 567.24625 220.1
[M]- 567.24735 220.1
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.