CID 50966

Brn 1403811

Structural Information

Molecular Formula
C23H28FNO4
SMILES
CC(C1C2=CC(=C(C=C2CCO1)OC)OC)NCCCC(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C23H28FNO4/c1-15(25-11-4-5-20(26)16-6-8-18(24)9-7-16)23-19-14-22(28-3)21(27-2)13-17(19)10-12-29-23/h6-9,13-15,23,25H,4-5,10-12H2,1-3H3
InChIKey
ZAASVWIUIKIHOG-UHFFFAOYSA-N
Compound name
4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)ethylamino]-1-(4-fluorophenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.20023 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.20751 198.8
[M+Na]+ 424.18945 202.9
[M-H]- 400.19295 204.5
[M+NH4]+ 419.23405 208.7
[M+K]+ 440.16339 200.3
[M+H-H2O]+ 384.19749 188.3
[M+HCOO]- 446.19843 214.7
[M+CH3COO]- 460.21408 229.0
[M+Na-2H]- 422.17490 198.5
[M]+ 401.19968 200.9
[M]- 401.20078 200.9
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.