CID 5287969

Flavopiridol

Structural Information

Molecular Formula
C21H20ClNO5
SMILES
CN1CC[C@@H]([C@@H](C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O
InChI
InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1
InChIKey
BIIVYFLTOXDAOV-YVEFUNNKSA-N
Compound name
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1019
References

41264
Patents

401.103 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.11028 193.6
[M+Na]+ 424.09222 210.2
[M+NH4]+ 419.13682 200.5
[M+K]+ 440.06616 202.9
[M-H]- 400.09572 199.9
[M+Na-2H]- 422.07767 199.3
[M]+ 401.10245 198.1
[M]- 401.10355 198.1
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

patents stripe