CID 150694

3-(4-(1-(4-(2,3-epoxypropoxy)phenyl)-1-methylethyl)phenoxy)propane-1,2-diol

Structural Information

Molecular Formula
C21H26O5
SMILES
CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC(CO)O
InChI
InChI=1S/C21H26O5/c1-21(2,15-3-7-18(8-4-15)24-12-17(23)11-22)16-5-9-19(10-6-16)25-13-20-14-26-20/h3-10,17,20,22-23H,11-14H2,1-2H3
InChIKey
NBLIPZBCGXIEFO-UHFFFAOYSA-N
Compound name
3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

116
Patents

358.178 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.185276 179.2
[M+Na]+ 381.167218 185.2
[M-H]- 357.170724 187.1
[M+NH4]+ 376.211823 184.6
[M+K]+ 397.141158 182.7
[M+H-H2O]+ 341.175260 171.2
[M+HCOO]- 403.176201 196.4
[M+CH3COO]- 417.191851 212.5
[M+Na-2H]- 379.152666 182.9
[M]+ 358.17745142 185.7
[M]- 358.17854858 185.7
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