CID 16039092

Mycocerosic acid (c32)

Structural Information

Molecular Formula
C32H64O2
SMILES
CCCCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)O
InChI
InChI=1S/C32H64O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(2)25-29(3)26-30(4)27-31(5)32(33)34/h28-31H,6-27H2,1-5H3,(H,33,34)/t28-,29-,30-,31-/m1/s1
InChIKey
QFTGBKLLECAONU-OMRVPHBLSA-N
Compound name
(2R,4R,6R,8R)-2,4,6,8-tetramethyloctacosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

57
Patents

480.49063 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.49791 235.7
[M+Na]+ 503.47985 242.8
[M-H]- 479.48335 223.3
[M+NH4]+ 498.52445 238.4
[M+K]+ 519.45379 244.7
[M+H-H2O]+ 463.48789 234.7
[M+HCOO]- 525.48883 233.3
[M+CH3COO]- 539.50448 248.2
[M+Na-2H]- 501.46530 223.1
[M]+ 480.49008 235.9
[M]- 480.49118 235.9
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