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]+ 362.196206 186.1
[M+Na]+ 384.178148 193.8
[M-H]- 360.181654 192.6
[M+NH4]+ 379.222753 200.3
[M+K]+ 400.152088 193.7
[M+H-H2O]+ 344.186190 178.2
[M+HCOO]- 406.187131 202.5
[M+CH3COO]- 420.202781 221.9
[M+Na-2H]- 382.163596 191.3
[M]+ 361.18838142 193.1
[M]- 361.18947858 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.