CID 131839783

Oxopsyllic acid

Structural Information

Molecular Formula
C33H64O3
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCC(=O)O
InChI
InChI=1S/C33H64O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-26-29-32(34)30-27-24-21-19-22-25-28-31-33(35)36/h2-31H2,1H3,(H,35,36)
InChIKey
BFXCMQPAQTUXOM-UHFFFAOYSA-N
Compound name
11-oxotritriacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.48553 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.49281 241.0
[M+Na]+ 531.47475 246.4
[M-H]- 507.47825 224.8
[M+NH4]+ 526.51935 239.8
[M+K]+ 547.44869 246.6
[M+H-H2O]+ 491.48279 240.5
[M+HCOO]- 553.48373 245.9
[M+CH3COO]- 567.49938 249.9
[M+Na-2H]- 529.46020 225.9
[M]+ 508.48498 240.6
[M]- 508.48608 240.6
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.