CID 3071766

4h-1-benzopyran-4-one, 7-methoxy-3-methyl-2-(phenylmethyl)-8-(1-pyrrolidinylmethyl)-, hydrochloride

Structural Information

Molecular Formula
C23H25NO3
SMILES
CC1=C(OC2=C(C1=O)C=CC(=C2CN3CCCC3)OC)CC4=CC=CC=C4
InChI
InChI=1S/C23H25NO3/c1-16-21(14-17-8-4-3-5-9-17)27-23-18(22(16)25)10-11-20(26-2)19(23)15-24-12-6-7-13-24/h3-5,8-11H,6-7,12-15H2,1-2H3
InChIKey
HWMMGRDZIYNKQA-UHFFFAOYSA-N
Compound name
2-benzyl-7-methoxy-3-methyl-8-(pyrrolidin-1-ylmethyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.18344 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.19072 188.7
[M+Na]+ 386.17266 196.6
[M-H]- 362.17616 198.7
[M+NH4]+ 381.21726 201.3
[M+K]+ 402.14660 192.0
[M+H-H2O]+ 346.18070 179.1
[M+HCOO]- 408.18164 207.4
[M+CH3COO]- 422.19729 199.3
[M+Na-2H]- 384.15811 189.3
[M]+ 363.18289 191.4
[M]- 363.18399 191.4
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.