PubChemLite - Fukinolide (C22H30O6)

Structural Information

Molecular Formula

SMILES

C/C=C(\C)/C(=O)O[C@H]1CC[C@@H]([C@@]2([C@H]1[C@H]([C@@]3(C2)C(=C)COC3=O)OC(=O)C)C)C

InChI

InChI=1S/C22H30O6/c1-7-12(2)19(24)28-16-9-8-13(3)21(6)11-22(14(4)10-26-20(22)25)18(17(16)21)27-15(5)23/h7,13,16-18H,4,8-11H2,1-3,5-6H3/b12-7+/t13-,16-,17+,18+,21+,22+/m0/s1

InChIKey

AVAGQVZSHJYDED-NWAIQIOLSA-N

Compound name

[(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (E)-2-methylbut-2-enoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	391.21150	190.2
[M+Na]+	413.19344	195.9
[M-H]-	389.19694	196.5
[M+NH4]+	408.23804	209.4
[M+K]+	429.16738	193.9
[M+H-H2O]+	373.20148	188.0
[M+HCOO]-	435.20242	202.3
[M+CH3COO]-	449.21807	221.0
[M+Na-2H]-	411.17889	185.4
[M]+	390.20367	191.1
[M]-	390.20477	191.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.21150

190.2

[M+Na]+

413.19344

195.9

[M-H]-

389.19694

196.5

[M+NH4]+

408.23804

209.4

[M+K]+

429.16738

193.9

[M+H-H2O]+

373.20148

188.0

[M+HCOO]-

435.20242

202.3

[M+CH3COO]-

449.21807

221.0

[M+Na-2H]-

411.17889

185.4

[M]+

390.20367

191.1

[M]-

390.20477

191.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Fukinolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe