CID 71668258

Thromboxane b1

Structural Information

Molecular Formula
C20H36O6
SMILES
CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(O1)O)O)CCCCCCC(=O)O)O
InChI
InChI=1S/C20H36O6/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/h12-13,15-18,20-22,25H,2-11,14H2,1H3,(H,23,24)/b13-12+/t15-,16-,17-,18+,20?/m0/s1
InChIKey
JSDWWNLTJCCSAV-VZBVYBAISA-N
Compound name
7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

372.2512 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.25848 195.3
[M+Na]+ 395.24042 195.6
[M-H]- 371.24392 191.8
[M+NH4]+ 390.28502 203.3
[M+K]+ 411.21436 192.5
[M+H-H2O]+ 355.24846 188.4
[M+HCOO]- 417.24940 204.4
[M+CH3COO]- 431.26505 211.6
[M+Na-2H]- 393.22587 189.7
[M]+ 372.25065 195.2
[M]- 372.25175 195.2
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

patents stripe