CID 129626749

18-hydroxy-9alpha,11alpha-methylene thromboxane a2

Structural Information

Molecular Formula
C21H34O5
SMILES
CCC(CC[C@@H](/C=C/[C@@H]1[C@H](C2CC(C2)O1)C/C=C\CCCC(=O)O)O)O
InChI
InChI=1S/C21H34O5/c1-2-16(22)9-10-17(23)11-12-20-19(15-13-18(14-15)26-20)7-5-3-4-6-8-21(24)25/h3,5,11-12,15-20,22-23H,2,4,6-10,13-14H2,1H3,(H,24,25)/b5-3-,12-11+/t15?,16?,17-,18?,19-,20+/m0/s1
InChIKey
GQTKTVLOOUFFTJ-IYNSNTTDSA-N
Compound name
(Z)-7-[(3R,4S)-3-[(E,3S)-3,6-dihydroxyoct-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

0
Patents

366.24063 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.24791 193.0
[M+Na]+ 389.22985 193.0
[M+NH4]+ 384.27445 193.7
[M+K]+ 405.20379 190.2
[M-H]- 365.23335 185.4
[M+Na-2H]- 387.21530 181.7
[M]+ 366.24008 189.0
[M]- 366.24118 189.0
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.