CID 129010935

13,14-dihydro-dhk-txb2

Structural Information

Molecular Formula
C20H32O6
SMILES
CCCCCC(=O)CC[C@@H]1[C@H]([C@H](CC(=O)O1)O)C/C=C\CCCC(=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/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,23,24)/b7-4-/t16-,17-,18+/m0/s1
InChIKey
INLXNIDWQWYGDW-OKYBNHCASA-N
Compound name
(Z)-7-[(2R,3S,4S)-4-hydroxy-6-oxo-2-(3-oxooctyl)oxan-3-yl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.21988 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.22716 191.0
[M+Na]+ 391.20910 192.9
[M-H]- 367.21260 190.4
[M+NH4]+ 386.25370 200.5
[M+K]+ 407.18304 190.1
[M+H-H2O]+ 351.21714 184.0
[M+HCOO]- 413.21808 203.6
[M+CH3COO]- 427.23373 214.7
[M+Na-2H]- 389.19455 186.6
[M]+ 368.21933 193.3
[M]- 368.22043 193.3
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

No patent data available for this compound.