CID 5271806

Dmpga1

Structural Information

Molecular Formula
C22H36O4
SMILES
CCCCC(C)(C)[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O
InChI
InChI=1S/C22H36O4/c1-4-5-16-22(2,3)20(24)15-13-17-12-14-19(23)18(17)10-8-6-7-9-11-21(25)26/h12-15,17-18,20,24H,4-11,16H2,1-3H3,(H,25,26)/b15-13+/t17-,18-,20-/m1/s1
InChIKey
CTQQHQGBBMYJPT-DZFVFWAGSA-N
Compound name
7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

19
Patents

364.26135 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.26863 195.8
[M+Na]+ 387.25057 198.0
[M-H]- 363.25407 194.9
[M+NH4]+ 382.29517 208.8
[M+K]+ 403.22451 193.4
[M+H-H2O]+ 347.25861 189.9
[M+HCOO]- 409.25955 210.0
[M+CH3COO]- 423.27520 214.8
[M+Na-2H]- 385.23602 190.5
[M]+ 364.26080 198.5
[M]- 364.26190 198.5
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