CID 110678

5581-32-8

Structural Information

Molecular Formula
C21H28O6
SMILES
CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CO)O
InChI
InChI=1S/C21H28O6/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,22-25H,11-14H2,1-2H3
InChIKey
NISVZEWKUNUGQQ-UHFFFAOYSA-N
Compound name
3-[4-[2-[4-(2,3-dihydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

182
Patents

376.1886 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.19588 190.9
[M+Na]+ 399.17782 199.9
[M+NH4]+ 394.22242 194.9
[M+K]+ 415.15176 196.4
[M-H]- 375.18132 190.7
[M+Na-2H]- 397.16327 194.5
[M]+ 376.18805 191.8
[M]- 376.18915 191.8
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