CID 5283096

11-deoxy-11-methylene-15-keto-pgd2

Structural Information

Molecular Formula
C21H32O4
SMILES
CCCCCC(=O)/C=C/[C@@H]1[C@H]([C@H](CC1=C)O)C/C=C\CCCC(=O)O
InChI
InChI=1S/C21H32O4/c1-3-4-7-10-17(22)13-14-18-16(2)15-20(23)19(18)11-8-5-6-9-12-21(24)25/h5,8,13-14,18-20,23H,2-4,6-7,9-12,15H2,1H3,(H,24,25)/b8-5-,14-13+/t18-,19+,20-/m0/s1
InChIKey
SAAKCJFTIGHOEX-WQXLGBCHSA-N
Compound name
(Z)-7-[(1R,2R,5S)-5-hydroxy-3-methylidene-2-[(E)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

348.23007 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.237346 189.9
[M+Na]+ 371.219288 192.7
[M-H]- 347.222794 188.9
[M+NH4]+ 366.263893 203.6
[M+K]+ 387.193228 186.8
[M+H-H2O]+ 331.227330 184.0
[M+HCOO]- 393.228271 204.9
[M+CH3COO]- 407.243921 211.1
[M+Na-2H]- 369.204736 182.5
[M]+ 348.22952142 190.1
[M]- 348.23061858 190.1
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

patents stripe