CID 3025401

102612-78-2

Structural Information

Molecular Formula
C18H27NO4
SMILES
COC1=CC(=CC(=C1OC(CCO)O)CN2CCCC2)CC=C
InChI
InChI=1S/C18H27NO4/c1-3-6-14-11-15(13-19-8-4-5-9-19)18(16(12-14)22-2)23-17(21)7-10-20/h3,11-12,17,20-21H,1,4-10,13H2,2H3
InChIKey
WEFSKSMUNSBUFU-UHFFFAOYSA-N
Compound name
1-[2-methoxy-4-prop-2-enyl-6-(pyrrolidin-1-ylmethyl)phenoxy]propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.194 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.20128 178.5
[M+Na]+ 344.18322 182.6
[M-H]- 320.18672 180.3
[M+NH4]+ 339.22782 191.7
[M+K]+ 360.15716 178.8
[M+H-H2O]+ 304.19126 170.7
[M+HCOO]- 366.19220 195.0
[M+CH3COO]- 380.20785 203.9
[M+Na-2H]- 342.16867 175.9
[M]+ 321.19345 179.3
[M]- 321.19455 179.3
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.