9s,11,15s-trihydroxy-thrombox-13e-enoic acid (C20H36O6)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/C1[C@H]([C@H](CC(O1)O)O)CCCCCCC(=O)O)O

InChI

InChI=1S/C20H36O6/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/h12-13,15-18,20-22,25H,2-11,14H2,1H3,(H,23,24)/b13-12+/t15-,16-,17-,18?,20?/m0/s1

InChIKey

JSDWWNLTJCCSAV-RLBQWBRQSA-N

Compound name

7-[(3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]heptanoic 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]+	373.258476	195.3
[M+Na]+	395.240418	195.6
[M-H]-	371.243924	191.8
[M+NH4]+	390.285023	203.3
[M+K]+	411.214358	192.5
[M+H-H2O]+	355.248460	188.4
[M+HCOO]-	417.249401	204.4
[M+CH3COO]-	431.265051	211.6
[M+Na-2H]-	393.225866	189.7
[M]+	372.25065142	195.2
[M]-	372.25174858	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.258476

195.3

[M+Na]+

395.240418

195.6

[M-H]-

371.243924

191.8

[M+NH4]+

390.285023

203.3

[M+K]+

411.214358

192.5

[M+H-H2O]+

355.248460

188.4

[M+HCOO]-

417.249401

204.4

[M+CH3COO]-

431.265051

211.6

[M+Na-2H]-

393.225866

189.7

[M]+

372.25065142

195.2

[M]-

372.25174858

195.2

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

9s,11,15s-trihydroxy-thrombox-13e-enoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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