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

143
References

26
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

literature stripe

Patent stripe

patents stripe