CID 6438711

Thromboxane b3

Structural Information

Molecular Formula
C20H32O6
SMILES
CC/C=C/CC(/C=C/C1C(C(CC(O1)O)O)C/C=C/CCCC(=O)O)O
InChI
InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,15-18,20-22,25H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3+,7-4+,13-12+
InChIKey
OYPPJMLKAYYWHH-OHVJZDGFSA-N
Compound name
(E)-7-[4,6-dihydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]oxan-3-yl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

14
References

44
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 192.7
[M+Na]+ 391.20910 197.4
[M+NH4]+ 386.25370 194.4
[M+K]+ 407.18304 194.0
[M-H]- 367.21260 189.8
[M+Na-2H]- 389.19455 188.4
[M]+ 368.21933 191.6
[M]- 368.22043 191.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.