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]+ 369.227156 204.3
[M+Na]+ 391.209098 201.9
[M-H]- 367.212604 198.1
[M+NH4]+ 386.253703 209.1
[M+K]+ 407.183038 204.2
[M+H-H2O]+ 351.217140 193.6
[M+HCOO]- 413.218081 205.9
[M+CH3COO]- 427.233731 218.5
[M+Na-2H]- 389.194546 204.3
[M]+ 368.21933142 217.6
[M]- 368.22042858 217.6
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.