CID 5283033

6,15-dioxo-9s,11r-dihydroxy-13e-prostenoic acid

Structural Information

Molecular Formula
C20H32O6
SMILES
CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CC(=O)CCCCC(=O)O)O)O
InChI
InChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,16-19,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t16-,17-,18-,19+/m1/s1
InChIKey
VKPWUQVGTPVEMU-QVPQFPIISA-N
Compound name
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxooct-1-enyl]cyclopentyl]-6-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

368.21988 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.227156 191.9
[M+Na]+ 391.209098 193.8
[M-H]- 367.212604 189.6
[M+NH4]+ 386.253703 203.8
[M+K]+ 407.183038 189.7
[M+H-H2O]+ 351.217140 186.1
[M+HCOO]- 413.218081 205.0
[M+CH3COO]- 427.233731 212.4
[M+Na-2H]- 389.194546 183.8
[M]+ 368.21933142 193.0
[M]- 368.22042858 193.0
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

patents stripe