CID 5282923

Ipurolic acid

Structural Information

Molecular Formula
C14H28O4
SMILES
CCCC(CCCCCCCC(CC(=O)O)O)O
InChI
InChI=1S/C14H28O4/c1-2-8-12(15)9-6-4-3-5-7-10-13(16)11-14(17)18/h12-13,15-16H,2-11H2,1H3,(H,17,18)
InChIKey
AVKYODWULTZQPQ-UHFFFAOYSA-N
Compound name
3,11-dihydroxytetradecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

496
Patents

260.19876 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.20604 168.7
[M+Na]+ 283.18798 170.8
[M-H]- 259.19148 163.3
[M+NH4]+ 278.23258 183.2
[M+K]+ 299.16192 168.6
[M+H-H2O]+ 243.19602 163.0
[M+HCOO]- 305.19696 183.5
[M+CH3COO]- 319.21261 193.1
[M+Na-2H]- 281.17343 166.1
[M]+ 260.19821 170.4
[M]- 260.19931 170.4
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