CID 54694535

Nsc373947

Structural Information

Molecular Formula
C22H23NO5
SMILES
COC1=CC(=C(C=C1)C(C2=C(C3=CC=CC=C3OC2=O)O)N4CCCC4)OC
InChI
InChI=1S/C22H23NO5/c1-26-14-9-10-15(18(13-14)27-2)20(23-11-5-6-12-23)19-21(24)16-7-3-4-8-17(16)28-22(19)25/h3-4,7-10,13,20,24H,5-6,11-12H2,1-2H3
InChIKey
BPCIYXKSFOCOMQ-UHFFFAOYSA-N
Compound name
3-[(2,4-dimethoxyphenyl)-pyrrolidin-1-ylmethyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.15762 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.16490 189.4
[M+Na]+ 404.14684 196.4
[M-H]- 380.15034 198.4
[M+NH4]+ 399.19144 200.2
[M+K]+ 420.12078 193.4
[M+H-H2O]+ 364.15488 180.2
[M+HCOO]- 426.15582 206.2
[M+CH3COO]- 440.17147 199.4
[M+Na-2H]- 402.13229 189.5
[M]+ 381.15707 192.3
[M]- 381.15817 192.3
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.