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]+ 358.20128 186.9
[M+Na]+ 380.18322 190.6
[M-H]- 356.18672 194.1
[M+NH4]+ 375.22782 198.6
[M+K]+ 396.15716 189.6
[M+H-H2O]+ 340.19126 177.6
[M+HCOO]- 402.19220 204.5
[M+CH3COO]- 416.20785 219.9
[M+Na-2H]- 378.16867 189.1
[M]+ 357.19345 189.7
[M]- 357.19455 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.