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]+ 369.227156 192.0
[M+Na]+ 391.209098 194.1
[M-H]- 367.212604 189.6
[M+NH4]+ 386.253703 204.0
[M+K]+ 407.183038 189.5
[M+H-H2O]+ 351.217140 185.9
[M+HCOO]- 413.218081 206.0
[M+CH3COO]- 427.233731 210.8
[M+Na-2H]- 389.194546 185.1
[M]+ 368.21933142 193.6
[M]- 368.22042858 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.