CID 101668701

2,3-dinor thromboxane b1

Structural Information

Molecular Formula
C18H32O6
SMILES
CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(O1)O)O)CCCCC(=O)O)O
InChI
InChI=1S/C18H32O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h10-11,13-16,18-20,23H,2-9,12H2,1H3,(H,21,22)/b11-10+/t13-,14-,15-,16+,18?/m0/s1
InChIKey
LGWCOUWMTAQMQT-QCBHMXSDSA-N
Compound name
5-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.21988 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.22716 186.5
[M+Na]+ 367.20910 187.7
[M-H]- 343.21260 183.4
[M+NH4]+ 362.25370 195.7
[M+K]+ 383.18304 185.0
[M+H-H2O]+ 327.21714 180.0
[M+HCOO]- 389.21808 196.3
[M+CH3COO]- 403.23373 205.7
[M+Na-2H]- 365.19455 181.9
[M]+ 344.21933 185.7
[M]- 344.22043 185.7
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.