PubChemLite - S-fukinolide (C21H28O6S)

Structural Information

Molecular Formula

SMILES

CC1CCC(C2C1(CC3(C2OC(=O)C)C(=C)COC3=O)C)OC(=O)/C=C/SC

InChI

InChI=1S/C21H28O6S/c1-12-6-7-15(27-16(23)8-9-28-5)17-18(26-14(3)22)21(11-20(12,17)4)13(2)10-25-19(21)24/h8-9,12,15,17-18H,2,6-7,10-11H2,1,3-5H3/b9-8+

InChIKey

LWHLMCCRIWZBQO-CMDGGOBGSA-N

Compound name

(3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl) (E)-3-methylsulfanylprop-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]+	409.16792	193.9
[M+Na]+	431.14986	199.9
[M-H]-	407.15336	199.9
[M+NH4]+	426.19446	213.0
[M+K]+	447.12380	197.6
[M+H-H2O]+	391.15790	192.2
[M+HCOO]-	453.15884	202.6
[M+CH3COO]-	467.17449	220.5
[M+Na-2H]-	429.13531	189.8
[M]+	408.16009	198.1
[M]-	408.16119	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.16792

193.9

[M+Na]+

431.14986

199.9

[M-H]-

407.15336

199.9

[M+NH4]+

426.19446

213.0

[M+K]+

447.12380

197.6

[M+H-H2O]+

391.15790

192.2

[M+HCOO]-

453.15884

202.6

[M+CH3COO]-

467.17449

220.5

[M+Na-2H]-

429.13531

189.8

[M]+

408.16009

198.1

[M]-

408.16119

198.1

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

S-fukinolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe