CID 6443579

15-keto-13,14-dihydrothromboxane b2

Structural Information

Molecular Formula
C20H34O6
SMILES
CCCCCC(=O)CC[C@@H]1[C@H]([C@H](CC(O1)O)O)C/C=C\CCCC(=O)O
InChI
InChI=1S/C20H34O6/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/h4,7,16-18,20,22,25H,2-3,5-6,8-14H2,1H3,(H,23,24)/b7-4-/t16-,17-,18+,20?/m0/s1
InChIKey
APHSFGGFXCDPTM-VYKMRYAHSA-N
Compound name
(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-(3-oxooctyl)oxan-3-yl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.23553 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.24281 193.2
[M+Na]+ 393.22475 194.3
[M-H]- 369.22825 191.2
[M+NH4]+ 388.26935 202.0
[M+K]+ 409.19869 191.4
[M+H-H2O]+ 353.23279 186.3
[M+HCOO]- 415.23373 204.1
[M+CH3COO]- 429.24938 213.1
[M+Na-2H]- 391.21020 188.2
[M]+ 370.23498 194.3
[M]- 370.23608 194.3
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.