CID 5280891

11-dehydro-thromboxane b2

Structural Information

Molecular Formula
C20H32O6
SMILES
CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(=O)O1)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/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1
InChIKey
KJYIVXDPWBUJBQ-UHHGALCXSA-N
Compound name
(Z)-7-[(2R,3S,4S)-4-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

394
References

482
Patents

368.21988 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.22716 191.9
[M+Na]+ 391.20910 193.4
[M-H]- 367.21260 189.9
[M+NH4]+ 386.25370 200.8
[M+K]+ 407.18304 189.8
[M+H-H2O]+ 351.21714 185.1
[M+HCOO]- 413.21808 203.0
[M+CH3COO]- 427.23373 211.8
[M+Na-2H]- 389.19455 186.9
[M]+ 368.21933 192.2
[M]- 368.22043 192.2
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

No patent data available for this compound.