CID 13422573

Rohitukine

Structural Information

Molecular Formula
C16H19NO5
SMILES
CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)[C@H]3CCN(C[C@H]3O)C
InChI
InChI=1S/C16H19NO5/c1-8-5-10(18)15-12(20)6-11(19)14(16(15)22-8)9-3-4-17(2)7-13(9)21/h5-6,9,13,19-21H,3-4,7H2,1-2H3/t9-,13+/m0/s1
InChIKey
MOCVYVBNJQIVOV-TVQRCGJNSA-N
Compound name
5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-methylchromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

6892
Patents

305.1263 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.13358 170.1
[M+Na]+ 328.11552 179.1
[M-H]- 304.11902 173.9
[M+NH4]+ 323.16012 182.1
[M+K]+ 344.08946 175.7
[M+H-H2O]+ 288.12356 162.5
[M+HCOO]- 350.12450 183.3
[M+CH3COO]- 364.14015 201.4
[M+Na-2H]- 326.10097 171.7
[M]+ 305.12575 169.4
[M]- 305.12685 169.4
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