PubChemLite - Carbocyclic thromboxane a2 (C22H36O3)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/[C@H]1CC2CC(C2)[C@@H]1C/C=C\CCCC(=O)O)O

InChI

InChI=1S/C22H36O3/c1-2-3-6-9-20(23)13-12-18-14-17-15-19(16-17)21(18)10-7-4-5-8-11-22(24)25/h4,7,12-13,17-21,23H,2-3,5-6,8-11,14-16H2,1H3,(H,24,25)/b7-4-,13-12+/t17?,18-,19?,20-,21+/m0/s1

InChIKey

ZIWNJZLXPXFNGN-GXTQQWMXSA-N

Compound name

(Z)-7-[(2S,3R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-bicyclo[3.1.1]heptanyl]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]+	349.27373	205.9
[M+Na]+	371.25567	204.2
[M-H]-	347.25917	199.6
[M+NH4]+	366.30027	215.1
[M+K]+	387.22961	202.1
[M+H-H2O]+	331.26371	195.5
[M+HCOO]-	393.26465	210.7
[M+CH3COO]-	407.28030	218.6
[M+Na-2H]-	369.24112	204.3
[M]+	348.26590	216.9
[M]-	348.26700	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.27373

205.9

[M+Na]+

371.25567

204.2

[M-H]-

347.25917

199.6

[M+NH4]+

366.30027

215.1

[M+K]+

387.22961

202.1

[M+H-H2O]+

331.26371

195.5

[M+HCOO]-

393.26465

210.7

[M+CH3COO]-

407.28030

218.6

[M+Na-2H]-

369.24112

204.3

[M]+

348.26590

216.9

[M]-

348.26700

216.9

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

Carbocyclic thromboxane a2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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