CID 129626745

9alpha,11alpha-methylene thromboxane a2

Structural Information

Molecular Formula
C21H34O4
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

compound 2d structure
1
Annotation Hits

0
References

15
Patents

350.2457 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.25298 188.8
[M+Na]+ 373.23492 190.1
[M+NH4]+ 368.27952 190.6
[M+K]+ 389.20886 185.9
[M-H]- 349.23842 182.4
[M+Na-2H]- 371.22037 178.9
[M]+ 350.24515 185.5
[M]- 350.24625 185.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe