CID 171118778

13,14-dihydro-pgb2 methyl ester

Structural Information

Molecular Formula
C21H34O4
SMILES
CCCCC[C@@H](CCC1=C(C(=O)CC1)C/C=C\CCCC(=O)OC)O
InChI
InChI=1S/C21H34O4/c1-3-4-7-10-18(22)15-13-17-14-16-20(23)19(17)11-8-5-6-9-12-21(24)25-2/h5,8,18,22H,3-4,6-7,9-16H2,1-2H3/b8-5-/t18-/m0/s1
InChIKey
LNDCKIOHWISYAW-MTIYJEKLSA-N
Compound name
methyl (Z)-7-[2-[(3S)-3-hydroxyoctyl]-5-oxocyclopenten-1-yl]hept-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.2457 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.25298 192.1
[M+Na]+ 373.23492 194.9
[M-H]- 349.23842 192.5
[M+NH4]+ 368.27952 206.4
[M+K]+ 389.20886 190.8
[M+H-H2O]+ 333.24296 185.3
[M+HCOO]- 395.24390 209.8
[M+CH3COO]- 409.25955 213.3
[M+Na-2H]- 371.22037 186.6
[M]+ 350.24515 196.7
[M]- 350.24625 196.7
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.