CID 71352769

8-hydroxyhentriacontane-14,16-dione

Structural Information

Molecular Formula
C31H60O3
SMILES
CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCC(CCCCCCC)O
InChI
InChI=1S/C31H60O3/c1-3-5-7-9-10-11-12-13-14-15-16-18-21-26-30(33)28-31(34)27-23-19-22-25-29(32)24-20-17-8-6-4-2/h29,32H,3-28H2,1-2H3
InChIKey
RQAJGXOXTHUITK-UHFFFAOYSA-N
Compound name
8-hydroxyhentriacontane-14,16-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

480.45425 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.46153 233.2
[M+Na]+ 503.44347 239.5
[M-H]- 479.44697 219.4
[M+NH4]+ 498.48807 233.7
[M+K]+ 519.41741 239.4
[M+H-H2O]+ 463.45151 233.6
[M+HCOO]- 525.45245 236.6
[M+CH3COO]- 539.46810 244.9
[M+Na-2H]- 501.42892 219.8
[M]+ 480.45370 233.1
[M]- 480.45480 233.1
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

No patent data available for this compound.