CID 6443310

Pgf-mum

Structural Information

Molecular Formula
C18H30O6
SMILES
C1[C@H]([C@@H]([C@H]([C@H]1O)C/C=C\CC(=O)O)CCC(=O)CCCCCO)O
InChI
InChI=1S/C18H30O6/c19-11-5-1-2-6-13(20)9-10-15-14(16(21)12-17(15)22)7-3-4-8-18(23)24/h3-4,14-17,19,21-22H,1-2,5-12H2,(H,23,24)/b4-3-/t14-,15-,16+,17-/m1/s1
InChIKey
MBJNKTSSQMIPIF-TUXBEBCXSA-N
Compound name
(Z)-5-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(8-hydroxy-3-oxooctyl)cyclopentyl]pent-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

19
Patents

342.20422 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.21150 184.9
[M+Na]+ 365.19344 187.0
[M-H]- 341.19694 181.3
[M+NH4]+ 360.23804 197.1
[M+K]+ 381.16738 182.6
[M+H-H2O]+ 325.20148 179.1
[M+HCOO]- 387.20242 197.8
[M+CH3COO]- 401.21807 204.1
[M+Na-2H]- 363.17889 178.3
[M]+ 342.20367 184.6
[M]- 342.20477 184.6
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