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]+ 453.466596 234.4
[M+Na]+ 475.448538 236.2
[M-H]- 451.452044 217.0
[M+NH4]+ 470.493143 231.4
[M+K]+ 491.422478 226.0
[M+H-H2O]+ 435.456580 226.3
[M+HCOO]- 497.457521 227.1
[M+CH3COO]- 511.473171 242.6
[M+Na-2H]- 473.433986 222.0
[M]+ 452.45877142 229.1
[M]- 452.45986858 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.