CID 56935878

15s-hydroperoxy-pgd2

Structural Information

Molecular Formula
C20H32O6
SMILES
CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=O)O)OO
InChI
InChI=1S/C20H32O6/c1-2-3-6-9-15(26-25)12-13-17-16(18(21)14-19(17)22)10-7-4-5-8-11-20(23)24/h4,7,12-13,15-18,21,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1
InChIKey
BGTZBKUZEYECKP-OUTUXVNYSA-N
Compound name
(Z)-7-[(1R,2R,5S)-2-[(E,3S)-3-hydroperoxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 192.0
[M+Na]+ 391.20910 194.1
[M-H]- 367.21260 189.6
[M+NH4]+ 386.25370 204.0
[M+K]+ 407.18304 189.5
[M+H-H2O]+ 351.21714 185.9
[M+HCOO]- 413.21808 206.0
[M+CH3COO]- 427.23373 210.8
[M+Na-2H]- 389.19455 185.1
[M]+ 368.21933 193.6
[M]- 368.22043 193.6
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.