CID 482720

Chembl445207

Structural Information

Molecular Formula
C15H24O3
SMILES
CC1=CC(=C(C=C1)[C@@H](C)CC[C@@H](C(C)(C)O)O)O
InChI
InChI=1S/C15H24O3/c1-10-5-7-12(13(16)9-10)11(2)6-8-14(17)15(3,4)18/h5,7,9,11,14,16-18H,6,8H2,1-4H3/t11-,14-/m0/s1
InChIKey
KTAWETOFXZGHAI-FZMZJTMJSA-N
Compound name
(3S,6S)-6-(2-hydroxy-4-methylphenyl)-2-methylheptane-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

252.17255 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.17983 161.3
[M+Na]+ 275.16177 166.5
[M-H]- 251.16527 160.7
[M+NH4]+ 270.20637 176.8
[M+K]+ 291.13571 163.7
[M+H-H2O]+ 235.16981 156.2
[M+HCOO]- 297.17075 176.4
[M+CH3COO]- 311.18640 192.4
[M+Na-2H]- 273.14722 161.8
[M]+ 252.17200 161.1
[M]- 252.17310 161.1
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

No patent data available for this compound.