CID 10416

Malvalic acid

Structural Information

Molecular Formula
C18H32O2
SMILES
CCCCCCCCC1=C(C1)CCCCCCC(=O)O
InChI
InChI=1S/C18H32O2/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(19)20/h2-15H2,1H3,(H,19,20)
InChIKey
HPSSZFFAYWBIPY-UHFFFAOYSA-N
Compound name
7-(2-octylcyclopropen-1-yl)heptanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

8
References

1341
Patents

280.24023 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.24751 167.5
[M+Na]+ 303.22945 177.8
[M+NH4]+ 298.27405 174.3
[M+K]+ 319.20339 172.2
[M-H]- 279.23295 174.2
[M+Na-2H]- 301.21490 172.5
[M]+ 280.23968 171.8
[M]- 280.24078 171.8
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