PubChemLite - Thromboxane a3 (C20H30O5)

Structural Information

Molecular Formula

SMILES

CC/C=C\C[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/C20H30O5/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/h3-4,6-7,12-13,15-18,20-21H,2,5,8-11,14H2,1H3,(H,22,23)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,20+/m0/s1

InChIKey

NMZKLLJQNNTBRJ-OIXZZONUSA-N

Compound name

(Z)-7-[(1S,3R,4S,5S)-3-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-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]+	351.21660	187.4
[M+Na]+	373.19854	188.9
[M+NH4]+	368.24314	188.4
[M+K]+	389.17248	185.5
[M-H]-	349.20204	181.6
[M+Na-2H]-	371.18399	176.8
[M]+	350.20877	184.2
[M]-	350.20987	184.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.21660

187.4

[M+Na]+

373.19854

188.9

[M+NH4]+

368.24314

188.4

[M+K]+

389.17248

185.5

[M-H]-

349.20204

181.6

[M+Na-2H]-

371.18399

176.8

[M]+

350.20877

184.2

[M]-

350.20987

184.2

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

Thromboxane a3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe