CID 5311236

Unoprostone

Structural Information

Molecular Formula
C22H38O5
SMILES
CCCCCCCC(=O)CC[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O
InChI
InChI=1S/C22H38O5/c1-2-3-4-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27/h6,9,18-21,24-25H,2-5,7-8,10-16H2,1H3,(H,26,27)/b9-6-/t18-,19-,20+,21-/m1/s1
InChIKey
TVHAZVBUYQMHBC-SNHXEXRGSA-N
Compound name
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

3
References

5121
Patents

382.2719 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.279176 199.9
[M+Na]+ 405.261118 201.0
[M-H]- 381.264624 197.1
[M+NH4]+ 400.305723 211.4
[M+K]+ 421.235058 195.9
[M+H-H2O]+ 365.269160 193.6
[M+HCOO]- 427.270101 212.8
[M+CH3COO]- 441.285751 215.9
[M+Na-2H]- 403.246566 191.7
[M]+ 382.27135142 201.5
[M]- 382.27244858 201.5
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