PubChemLite - Thromboxane b2 (C20H34O6)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(O1)O)O)C/C=C\CCCC(=O)O)O

InChI

InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1

InChIKey

XNRNNGPBEPRNAR-JQBLCGNGSA-N

Compound name

(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-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]+	371.24281	194.1
[M+Na]+	393.22475	194.8
[M-H]-	369.22825	190.6
[M+NH4]+	388.26935	202.2
[M+K]+	409.19869	191.0
[M+H-H2O]+	353.23279	187.4
[M+HCOO]-	415.23373	203.4
[M+CH3COO]-	429.24938	210.3
[M+Na-2H]-	391.21020	188.5
[M]+	370.23498	193.2
[M]-	370.23608	193.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.24281

194.1

[M+Na]+

393.22475

194.8

[M-H]-

369.22825

190.6

[M+NH4]+

388.26935

202.2

[M+K]+

409.19869

191.0

[M+H-H2O]+

353.23279

187.4

[M+HCOO]-

415.23373

203.4

[M+CH3COO]-

429.24938

210.3

[M+Na-2H]-

391.21020

188.5

[M]+

370.23498

193.2

[M]-

370.23608

193.2

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

Thromboxane b2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe