CID 205990

29-hydroxy-3,11-dimethyl-2-nonacosanone

Structural Information

Molecular Formula
C31H62O2
SMILES
CC(CCCCCCCCCCCCCCCCCCO)CCCCCCCC(C)C(=O)C
InChI
InChI=1S/C31H62O2/c1-29(26-22-18-16-19-23-27-30(2)31(3)33)25-21-17-14-12-10-8-6-4-5-7-9-11-13-15-20-24-28-32/h29-30,32H,4-28H2,1-3H3
InChIKey
ZAZXSLQAPIQFJA-UHFFFAOYSA-N
Compound name
29-hydroxy-3,11-dimethylnonacosan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

466.47498 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.48226 237.9
[M+Na]+ 489.46420 240.3
[M-H]- 465.46770 218.9
[M+NH4]+ 484.50880 233.5
[M+K]+ 505.43814 228.0
[M+H-H2O]+ 449.47224 229.1
[M+HCOO]- 511.47318 236.7
[M+CH3COO]- 525.48883 243.9
[M+Na-2H]- 487.44965 227.4
[M]+ 466.47443 234.2
[M]- 466.47553 234.2
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