PubChemLite - Thromboxane a2 (C20H32O5)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@@H]2C[C@@H](O2)O1)C/C=C\CCCC(=O)O)O

InChI

InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,20+/m0/s1

InChIKey

DSNBHJFQCNUKMA-SCKDECHMSA-N

Compound name

(Z)-7-[(1S,3R,4S,5S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[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]+	353.23226	199.0
[M+Na]+	375.21420	197.8
[M-H]-	351.21770	194.3
[M+NH4]+	370.25880	205.4
[M+K]+	391.18814	199.5
[M+H-H2O]+	335.22224	188.3
[M+HCOO]-	397.22318	203.1
[M+CH3COO]-	411.23883	217.5
[M+Na-2H]-	373.19965	200.6
[M]+	352.22443	213.4
[M]-	352.22553	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.23226

199.0

[M+Na]+

375.21420

197.8

[M-H]-

351.21770

194.3

[M+NH4]+

370.25880

205.4

[M+K]+

391.18814

199.5

[M+H-H2O]+

335.22224

188.3

[M+HCOO]-

397.22318

203.1

[M+CH3COO]-

411.23883

217.5

[M+Na-2H]-

373.19965

200.6

[M]+

352.22443

213.4

[M]-

352.22553

213.4

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

Thromboxane a2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe