CID 42562

3'-hydroxy-4'-(beta-diethylaminoethoxy)-3',4'-dihydroseselin hydrate

Structural Information

Molecular Formula
C20H27NO5
SMILES
CCN(CC)CCOC1=C2C(=CC3=C1C(C(CO3)(C)C)O)C=CC(=O)O2
InChI
InChI=1S/C20H27NO5/c1-5-21(6-2)9-10-24-18-16-14(25-12-20(3,4)19(16)23)11-13-7-8-15(22)26-17(13)18/h7-8,11,19,23H,5-6,9-10,12H2,1-4H3
InChIKey
ZGFPJAAOUGRHJG-UHFFFAOYSA-N
Compound name
5-[2-(diethylamino)ethoxy]-4-hydroxy-3,3-dimethyl-2,4-dihydropyrano[2,3-g]chromen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.18893 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.19621 186.1
[M+Na]+ 384.17815 193.8
[M-H]- 360.18165 192.6
[M+NH4]+ 379.22275 200.3
[M+K]+ 400.15209 193.7
[M+H-H2O]+ 344.18619 178.2
[M+HCOO]- 406.18713 202.5
[M+CH3COO]- 420.20278 221.9
[M+Na-2H]- 382.16360 191.3
[M]+ 361.18838 193.1
[M]- 361.18948 193.1
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.