CID 56935881

10-f2-dihomo-isop

Structural Information

Molecular Formula
C23H40O5
SMILES
CCCCCC1C(CC(C1/C=C/C(C/C=C\CCCCCCC(=O)O)O)O)O
InChI
InChI=1S/C23H40O5/c1-2-3-9-13-19-20(22(26)17-21(19)25)16-15-18(24)12-10-7-5-4-6-8-11-14-23(27)28/h7,10,15-16,18-22,24-26H,2-6,8-9,11-14,17H2,1H3,(H,27,28)/b10-7-,16-15+
InChIKey
DTTMKDYOUCSFNN-NTZQAAQGSA-N
Compound name
(8Z,12E)-13-(3,5-dihydroxy-2-pentylcyclopentyl)-11-hydroxytrideca-8,12-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

396.28757 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.29485 204.8
[M+Na]+ 419.27679 205.1
[M-H]- 395.28029 200.5
[M+NH4]+ 414.32139 215.1
[M+K]+ 435.25073 199.0
[M+H-H2O]+ 379.28483 198.5
[M+HCOO]- 441.28577 215.9
[M+CH3COO]- 455.30142 216.0
[M+Na-2H]- 417.26224 195.6
[M]+ 396.28702 204.8
[M]- 396.28812 204.8
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