CID 194014

6-hydroxy-6-methyl-9-oxooctacosanoic acid

Structural Information

Molecular Formula
C29H56O4
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)CCC(C)(CCCCC(=O)O)O
InChI
InChI=1S/C29H56O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(30)24-26-29(2,33)25-21-20-23-28(31)32/h33H,3-26H2,1-2H3,(H,31,32)
InChIKey
CGTVVCFTVVGYPL-UHFFFAOYSA-N
Compound name
6-hydroxy-6-methyl-9-oxooctacosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

468.41785 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.42513 223.3
[M+Na]+ 491.40707 227.7
[M-H]- 467.41057 211.5
[M+NH4]+ 486.45167 222.3
[M+K]+ 507.38101 227.6
[M+H-H2O]+ 451.41511 220.6
[M+HCOO]- 513.41605 229.3
[M+CH3COO]- 527.43170 238.2
[M+Na-2H]- 489.39252 209.6
[M]+ 468.41730 223.5
[M]- 468.41840 223.5
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