CID 3053554

Brn 1399603

Structural Information

Molecular Formula
C21H27NO4
SMILES
CN(CC1C2=CC(=C(C=C2CCO1)OC)OC)CC(C3=CC=CC=C3)O
InChI
InChI=1S/C21H27NO4/c1-22(13-18(23)15-7-5-4-6-8-15)14-21-17-12-20(25-3)19(24-2)11-16(17)9-10-26-21/h4-8,11-12,18,21,23H,9-10,13-14H2,1-3H3
InChIKey
YWMFDFFNRPFMMK-UHFFFAOYSA-N
Compound name
2-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl-methylamino]-1-phenylethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.194 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.201276 186.9
[M+Na]+ 380.183218 190.6
[M-H]- 356.186724 194.1
[M+NH4]+ 375.227823 198.6
[M+K]+ 396.157158 189.6
[M+H-H2O]+ 340.191260 177.6
[M+HCOO]- 402.192201 204.5
[M+CH3COO]- 416.207851 219.9
[M+Na-2H]- 378.168666 189.1
[M]+ 357.19345142 189.7
[M]- 357.19454858 189.7
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

No patent data available for this compound.