CID 21433016

Chembl2403362

Structural Information

Molecular Formula
C21H28O2
SMILES
CCCCC(CCCC)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
InChI
InChI=1S/C21H28O2/c1-3-5-15-21(16-6-4-2,17-7-11-19(22)12-8-17)18-9-13-20(23)14-10-18/h7-14,22-23H,3-6,15-16H2,1-2H3
InChIKey
WTZJRGZLBBRGOT-UHFFFAOYSA-N
Compound name
4-[5-(4-hydroxyphenyl)nonan-5-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

18
Patents

312.20892 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.21620 179.0
[M+Na]+ 335.19814 183.8
[M-H]- 311.20164 182.2
[M+NH4]+ 330.24274 192.4
[M+K]+ 351.17208 178.2
[M+H-H2O]+ 295.20618 171.5
[M+HCOO]- 357.20712 196.7
[M+CH3COO]- 371.22277 204.7
[M+Na-2H]- 333.18359 181.6
[M]+ 312.20837 179.9
[M]- 312.20947 179.9
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