CID 5153299

Schembl4429012

Structural Information

Molecular Formula
C20H26O3
SMILES
C1=CC=C(C=C1)C(C(CCCO)(CCCO)C2=CC=CC=C2)O
InChI
InChI=1S/C20H26O3/c21-15-7-13-20(14-8-16-22,18-11-5-2-6-12-18)19(23)17-9-3-1-4-10-17/h1-6,9-12,19,21-23H,7-8,13-16H2
InChIKey
XVXKNYNGSKDRDF-UHFFFAOYSA-N
Compound name
4-[hydroxy(phenyl)methyl]-4-phenylheptane-1,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

314.1882 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.195476 178.0
[M+Na]+ 337.177418 180.5
[M-H]- 313.180924 179.3
[M+NH4]+ 332.222023 189.7
[M+K]+ 353.151358 175.3
[M+H-H2O]+ 297.185460 170.4
[M+HCOO]- 359.186401 193.8
[M+CH3COO]- 373.202051 199.8
[M+Na-2H]- 335.162866 181.0
[M]+ 314.18765142 176.7
[M]- 314.18874858 176.7
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

patents stripe