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]+ 322.201276 178.5
[M+Na]+ 344.183218 182.6
[M-H]- 320.186724 180.3
[M+NH4]+ 339.227823 191.7
[M+K]+ 360.157158 178.8
[M+H-H2O]+ 304.191260 170.7
[M+HCOO]- 366.192201 195.0
[M+CH3COO]- 380.207851 203.9
[M+Na-2H]- 342.168666 175.9
[M]+ 321.19345142 179.3
[M]- 321.19454858 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.