CID 129626829

19-hydroxy-thromboxane a2

Structural Information

Molecular Formula
C20H32O6
SMILES
CC(CCC[C@@H](/C=C/[C@@H]1[C@H]([C@@H]2C[C@@H](O2)O1)C/C=C\CCCC(=O)O)O)O
InChI
InChI=1S/C20H32O6/c1-14(21)7-6-8-15(22)11-12-17-16(18-13-20(25-17)26-18)9-4-2-3-5-10-19(23)24/h2,4,11-12,14-18,20-22H,3,5-10,13H2,1H3,(H,23,24)/b4-2-,12-11+/t14?,15-,16+,17+,18-,20+/m0/s1
InChIKey
WOQBOHYWWJRXPR-SVALGRSTSA-N
Compound name
(Z)-7-[(1S,3R,4S,5S)-3-[(E,3S)-3,7-dihydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.21988 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.22716 192.4
[M+Na]+ 391.20910 192.4
[M+NH4]+ 386.25370 192.6
[M+K]+ 407.18304 190.7
[M-H]- 367.21260 185.6
[M+Na-2H]- 389.19455 180.5
[M]+ 368.21933 188.6
[M]- 368.22043 188.6
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

No patent data available for this compound.