CID 110678

2,2-bis[4-(2,3-dihydroxypropoxy)phenyl]propane

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
2
Annotation Hits

8
References

185
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 190.3
[M+Na]+ 399.17782 192.8
[M-H]- 375.18132 190.8
[M+NH4]+ 394.22242 198.9
[M+K]+ 415.15176 189.7
[M+H-H2O]+ 359.18586 182.5
[M+HCOO]- 421.18680 203.7
[M+CH3COO]- 435.20245 210.4
[M+Na-2H]- 397.16327 190.3
[M]+ 376.18805 192.0
[M]- 376.18915 192.0
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

No patent data available for this compound.