CID 112932

62726-91-4

Structural Information

Molecular Formula
C26H44O3
SMILES
C[C@@H](CCC[C@@H](C)CCC[C@](C)(CCC1=CC(=O)C=CC1=O)O)CCCC(C)C
InChI
InChI=1S/C26H44O3/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-17-26(5,29)18-16-23-19-24(27)14-15-25(23)28/h14-15,19-22,29H,6-13,16-18H2,1-5H3/t21-,22-,26-/m1/s1
InChIKey
RYDAONHARCBTNC-XLGIIRLISA-N
Compound name
2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

404.32904 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.33632 207.9
[M+Na]+ 427.31826 208.6
[M-H]- 403.32176 207.7
[M+NH4]+ 422.36286 218.2
[M+K]+ 443.29220 204.4
[M+H-H2O]+ 387.32630 200.7
[M+HCOO]- 449.32724 220.3
[M+CH3COO]- 463.34289 229.5
[M+Na-2H]- 425.30371 201.8
[M]+ 404.32849 212.1
[M]- 404.32959 212.1
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

patents stripe