CID 52921746

Mycocerosic acid (c30)

Structural Information

Molecular Formula
C30H60O2
SMILES
CCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)O
InChI
InChI=1S/C30H60O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(2)23-27(3)24-28(4)25-29(5)30(31)32/h26-29H,6-25H2,1-5H3,(H,31,32)/t26-,27-,28-,29-/m1/s1
InChIKey
WHWKFYHCPWFJGC-CXDXLJMYSA-N
Compound name
(2R,4R,6R,8R)-2,4,6,8-tetramethylhexacosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.45932 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.46660 234.4
[M+Na]+ 475.44854 236.2
[M-H]- 451.45204 217.0
[M+NH4]+ 470.49314 231.4
[M+K]+ 491.42248 226.0
[M+H-H2O]+ 435.45658 226.3
[M+HCOO]- 497.45752 227.1
[M+CH3COO]- 511.47317 242.6
[M+Na-2H]- 473.43399 222.0
[M]+ 452.45877 229.1
[M]- 452.45987 229.1
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

No patent data available for this compound.