CID 5312909

9,10-dioxooctadecanoic acid

Structural Information

Molecular Formula
C18H32O4
SMILES
CCCCCCCCC(=O)C(=O)CCCCCCCC(=O)O
InChI
InChI=1S/C18H32O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h2-15H2,1H3,(H,21,22)
InChIKey
UCJSYDRGZVWHJS-UHFFFAOYSA-N
Compound name
9,10-dioxooctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

79
Patents

312.23007 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.237346 182.4
[M+Na]+ 335.219288 184.3
[M-H]- 311.222794 179.2
[M+NH4]+ 330.263893 196.1
[M+K]+ 351.193228 181.6
[M+H-H2O]+ 295.227330 175.8
[M+HCOO]- 357.228271 199.3
[M+CH3COO]- 371.243921 208.3
[M+Na-2H]- 333.204736 179.0
[M]+ 312.22952142 188.1
[M]- 312.23061858 188.1
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