CID 5283113

Prostaglandin b3

Structural Information

Molecular Formula
C20H28O4
SMILES
CC/C=C\C[C@@H](/C=C/C1=C(C(=O)CC1)C/C=C\CCCC(=O)O)O
InChI
InChI=1S/C20H28O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h3-4,6-7,12,14,17,21H,2,5,8-11,13,15H2,1H3,(H,23,24)/b6-3-,7-4-,14-12+/t17-/m0/s1
InChIKey
DQRGQQAJYRBDRP-UNBCGXALSA-N
Compound name
(Z)-7-[2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

144
Patents

332.19876 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.20604 185.3
[M+Na]+ 355.18798 188.8
[M-H]- 331.19148 184.6
[M+NH4]+ 350.23258 199.5
[M+K]+ 371.16192 182.8
[M+H-H2O]+ 315.19602 179.1
[M+HCOO]- 377.19696 202.2
[M+CH3COO]- 391.21261 205.7
[M+Na-2H]- 353.17343 179.9
[M]+ 332.19821 186.2
[M]- 332.19931 186.2
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