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]+ 351.252976 192.1
[M+Na]+ 373.234918 194.9
[M-H]- 349.238424 192.5
[M+NH4]+ 368.279523 206.4
[M+K]+ 389.208858 190.8
[M+H-H2O]+ 333.242960 185.3
[M+HCOO]- 395.243901 209.8
[M+CH3COO]- 409.259551 213.3
[M+Na-2H]- 371.220366 186.6
[M]+ 350.24515142 196.7
[M]- 350.24624858 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.