CID 49770990

Chembl3906282

Structural Information

Molecular Formula
C21H21NO6
SMILES
CN1CC[C@@H]([C@@H](C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)O
InChI
InChI=1S/C21H21NO6/c1-22-7-6-13(17(27)10-22)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-2-4-12(23)5-3-11/h2-5,8-9,13,17,23-25,27H,6-7,10H2,1H3/t13-,17+/m0/s1
InChIKey
KONXUCIJNQYNNP-SUMWQHHRSA-N
Compound name
5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-(4-hydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

383.1369 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.14418 191.1
[M+Na]+ 406.12612 199.0
[M-H]- 382.12962 196.7
[M+NH4]+ 401.17072 198.5
[M+K]+ 422.10006 194.7
[M+H-H2O]+ 366.13416 181.6
[M+HCOO]- 428.13510 202.3
[M+CH3COO]- 442.15075 199.4
[M+Na-2H]- 404.11157 191.4
[M]+ 383.13635 189.5
[M]- 383.13745 189.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.