9alpha,11alpha-methylene thromboxane a2 (C21H34O4)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/[C@@H]1[C@H](C2CC(C2)O1)C/C=C\CCCC(=O)O)O

InChI

InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-20-19(16-14-18(15-16)25-20)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

VQUUFWNZZIMDBR-FFYWQILMSA-N

Compound name

(Z)-7-[(3R,4S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[3.1.1]heptan-4-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]+	351.252976	202.3
[M+Na]+	373.234918	200.8
[M-H]-	349.238424	196.8
[M+NH4]+	368.279523	210.1
[M+K]+	389.208858	200.7
[M+H-H2O]+	333.242960	191.7
[M+HCOO]-	395.243901	206.8
[M+CH3COO]-	409.259551	218.0
[M+Na-2H]-	371.220366	202.3
[M]+	350.24515142	215.0
[M]-	350.24624858	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.252976

202.3

[M+Na]+

373.234918

200.8

[M-H]-

349.238424

196.8

[M+NH4]+

368.279523

210.1

[M+K]+

389.208858

200.7

[M+H-H2O]+

333.242960

191.7

[M+HCOO]-

395.243901

206.8

[M+CH3COO]-

409.259551

218.0

[M+Na-2H]-

371.220366

202.3

[M]+

350.24515142

215.0

[M]-

350.24624858

215.0

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

9alpha,11alpha-methylene thromboxane a2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe