PubChemLite - Sta2 (C21H34O3S)

Structural Information

Molecular Formula

SMILES

CCCCC[C@H](/C=C/[C@H]1C[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-WVDJAODQSA-N

Compound name

(Z)-7-[(1S,2R,3R,5S)-3-[(E,3R)-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	203.2
[M+Na]+	389.21209	200.5
[M-H]-	365.21559	196.1
[M+NH4]+	384.25669	211.7
[M+K]+	405.18603	198.8
[M+H-H2O]+	349.22013	192.5
[M+HCOO]-	411.22107	203.0
[M+CH3COO]-	425.23672	219.1
[M+Na-2H]-	387.19754	201.0
[M]+	366.22232	216.3
[M]-	366.22342	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.23015

203.2

[M+Na]+

389.21209

200.5

[M-H]-

365.21559

196.1

[M+NH4]+

384.25669

211.7

[M+K]+

405.18603

198.8

[M+H-H2O]+

349.22013

192.5

[M+HCOO]-

411.22107

203.0

[M+CH3COO]-

425.23672

219.1

[M+Na-2H]-

387.19754

201.0

[M]+

366.22232

216.3

[M]-

366.22342

216.3

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

Sta2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe