PubChemLite - 89617-02-7 (C21H34O3S)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/C1C[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)S2)O

InChI

InChI=1S/C21H34O3S/c1-2-3-6-9-17(22)13-12-16-14-18-15-20(25-18)19(16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16?,17-,18-,19+,20-/m0/s1

InChIKey

OVGWMUWIRHGGJP-YUOWJYRGSA-N

Compound name

(Z)-7-[(1S,2R,5S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid

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]+	367.23015	186.3
[M+Na]+	389.21209	187.0
[M+NH4]+	384.25669	189.0
[M+K]+	405.18603	180.6
[M-H]-	365.21559	179.2
[M+Na-2H]-	387.19754	177.7
[M]+	366.22232	183.2
[M]-	366.22342	183.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.23015

186.3

[M+Na]+

389.21209

187.0

[M+NH4]+

384.25669

189.0

[M+K]+

405.18603

180.6

[M-H]-

365.21559

179.2

[M+Na-2H]-

387.19754

177.7

[M]+

366.22232

183.2

[M]-

366.22342

183.2

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

89617-02-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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