CID 129626831

18-hydroxy-thromboxane a2

Structural Information

Molecular Formula
C20H32O6
SMILES
CCC(CC[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/c1-2-14(21)9-10-15(22)11-12-17-16(18-13-20(25-17)26-18)7-5-3-4-6-8-19(23)24/h3,5,11-12,14-18,20-22H,2,4,6-10,13H2,1H3,(H,23,24)/b5-3-,12-11+/t14?,15-,16+,17+,18-,20+/m0/s1
InChIKey
BFIKSPBWSHKXFY-XLQYSURASA-N
Compound name
(Z)-7-[(1S,3R,4S,5S)-3-[(E,3S)-3,6-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

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.22716 204.3
[M+Na]+ 391.20910 201.9
[M-H]- 367.21260 198.1
[M+NH4]+ 386.25370 209.1
[M+K]+ 407.18304 204.2
[M+H-H2O]+ 351.21714 193.6
[M+HCOO]- 413.21808 205.9
[M+CH3COO]- 427.23373 218.5
[M+Na-2H]- 389.19455 204.3
[M]+ 368.21933 217.6
[M]- 368.22043 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.