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]+ 364.190716 188.7
[M+Na]+ 386.172658 196.6
[M-H]- 362.176164 198.7
[M+NH4]+ 381.217263 201.3
[M+K]+ 402.146598 192.0
[M+H-H2O]+ 346.180700 179.1
[M+HCOO]- 408.181641 207.4
[M+CH3COO]- 422.197291 199.3
[M+Na-2H]- 384.158106 189.3
[M]+ 363.18289142 191.4
[M]- 363.18398858 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.