CID 3053535

Brn 1402304

Structural Information

Molecular Formula
C22H29NO5
SMILES
CN(CC1C2=CC(=C(C=C2CCO1)OC)OC)CC(COC3=CC=CC=C3)O
InChI
InChI=1S/C22H29NO5/c1-23(13-17(24)15-28-18-7-5-4-6-8-18)14-22-19-12-21(26-3)20(25-2)11-16(19)9-10-27-22/h4-8,11-12,17,22,24H,9-10,13-15H2,1-3H3
InChIKey
KYJOMABGOCCGNP-UHFFFAOYSA-N
Compound name
1-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl-methylamino]-3-phenoxypropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

387.20456 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.21184 194.1
[M+Na]+ 410.19378 197.1
[M-H]- 386.19728 201.0
[M+NH4]+ 405.23838 204.3
[M+K]+ 426.16772 196.6
[M+H-H2O]+ 370.20182 184.3
[M+HCOO]- 432.20276 211.4
[M+CH3COO]- 446.21841 225.0
[M+Na-2H]- 408.17923 195.9
[M]+ 387.20401 198.6
[M]- 387.20511 198.6
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