CID 52921744

Mycocerosic acid (c28)

Structural Information

Molecular Formula
C28H56O2
SMILES
CCCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)O
InChI
InChI=1S/C28H56O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(2)23-26(3)24-27(4)28(29)30/h25-27H,5-24H2,1-4H3,(H,29,30)/t25-,26-,27-/m1/s1
InChIKey
VCGIFKSJVXPLHC-ZONZVBGPSA-N
Compound name
(2R,4R,6R)-2,4,6-trimethylpentacosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.42804 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.43532 225.5
[M+Na]+ 447.41726 222.6
[M-H]- 423.42076 220.4
[M+NH4]+ 442.46186 223.7
[M+K]+ 463.39120 218.0
[M+H-H2O]+ 407.42530 217.5
[M+HCOO]- 469.42624 224.0
[M+CH3COO]- 483.44189 236.1
[M+Na-2H]- 445.40271 215.3
[M]+ 424.42749 232.7
[M]- 424.42859 232.7
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.