CID 537150

25-hydroxyhentriacontane-14,16-dione

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
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

patents stripe