CID 114873

Thromboxane

Structural Information

Molecular Formula
C20H40O
SMILES
CCCCCCCC[C@@H]1[C@H](CCCO1)CCCCCCC
InChI
InChI=1S/C20H40O/c1-3-5-7-9-11-13-17-20-19(16-14-18-21-20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/t19-,20+/m0/s1
InChIKey
RZWIIPASKMUIAC-VQTJNVASSA-N
Compound name
(2R,3S)-3-heptyl-2-octyloxane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7712
References

57173
Patents

296.30792 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.31520 183.0
[M+Na]+ 319.29714 183.6
[M-H]- 295.30064 184.3
[M+NH4]+ 314.34174 197.1
[M+K]+ 335.27108 181.1
[M+H-H2O]+ 279.30518 175.4
[M+HCOO]- 341.30612 198.8
[M+CH3COO]- 355.32177 208.7
[M+Na-2H]- 317.28259 182.5
[M]+ 296.30737 185.0
[M]- 296.30847 185.0
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

patents stripe