CID 171120724

Nuciferoic acid

Structural Information

Molecular Formula
C29H54O3
SMILES
CCCCCCCCCCCCCCC=CCCC(=O)CCCCCCCCCC(=O)O
InChI
InChI=1S/C29H54O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-25-28(30)26-23-20-17-15-18-21-24-27-29(31)32/h16,19H,2-15,17-18,20-27H2,1H3,(H,31,32)
InChIKey
BSDRFFLTAKTFLT-UHFFFAOYSA-N
Compound name
11-oxononacos-14-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.4073 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.41458 227.7
[M+Na]+ 473.39652 231.1
[M-H]- 449.40002 210.6
[M+NH4]+ 468.44112 223.7
[M+K]+ 489.37046 218.8
[M+H-H2O]+ 433.40456 219.2
[M+HCOO]- 495.40550 231.8
[M+CH3COO]- 509.42115 237.1
[M+Na-2H]- 471.38197 219.8
[M]+ 450.40675 224.2
[M]- 450.40785 224.2
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

No patent data available for this compound.