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

9
Patents

314.1882 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.19548 178.0
[M+Na]+ 337.17742 180.5
[M-H]- 313.18092 179.3
[M+NH4]+ 332.22202 189.7
[M+K]+ 353.15136 175.3
[M+H-H2O]+ 297.18546 170.4
[M+HCOO]- 359.18640 193.8
[M+CH3COO]- 373.20205 199.8
[M+Na-2H]- 335.16287 181.0
[M]+ 314.18765 176.7
[M]- 314.18875 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