CID 5282611

D-mycoceranic acid

Structural Information

Molecular Formula
C31H62O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(C)CC(C)CC(C)C(=O)O
InChI
InChI=1S/C31H62O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(2)26-29(3)27-30(4)31(32)33/h28-30H,5-27H2,1-4H3,(H,32,33)
InChIKey
YDTQWDHOFAHJMF-UHFFFAOYSA-N
Compound name
2,4,6-trimethyloctacosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

466.47498 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.48226 233.2
[M+Na]+ 489.46420 240.0
[M-H]- 465.46770 219.6
[M+NH4]+ 484.50880 234.3
[M+K]+ 505.43814 240.9
[M+H-H2O]+ 449.47224 230.0
[M+HCOO]- 511.47318 233.5
[M+CH3COO]- 525.48883 244.7
[M+Na-2H]- 487.44965 226.8
[M]+ 466.47443 233.4
[M]- 466.47553 233.4
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

patents stripe