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]+	409.167916	193.9
[M+Na]+	431.149858	199.9
[M-H]-	407.153364	199.9
[M+NH4]+	426.194463	213.0
[M+K]+	447.123798	197.6
[M+H-H2O]+	391.157900	192.2
[M+HCOO]-	453.158841	202.6
[M+CH3COO]-	467.174491	220.5
[M+Na-2H]-	429.135306	189.8
[M]+	408.16009142	198.1
[M]-	408.16118858	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.167916

193.9

[M+Na]+

431.149858

199.9

[M-H]-

407.153364

199.9

[M+NH4]+

426.194463

213.0

[M+K]+

447.123798

197.6

[M+H-H2O]+

391.157900

192.2

[M+HCOO]-

453.158841

202.6

[M+CH3COO]-

467.174491

220.5

[M+Na-2H]-

429.135306

189.8

[M]+

408.16009142

198.1

[M]-

408.16118858

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