CID 159999

Crebanine

Structural Information

Molecular Formula
C20H21NO4
SMILES
CN1CCC2=CC3=C(C4=C2C1CC5=C4C=CC(=C5OC)OC)OCO3
InChI
InChI=1S/C20H21NO4/c1-21-7-6-11-8-16-20(25-10-24-16)18-12-4-5-15(22-2)19(23-3)13(12)9-14(21)17(11)18/h4-5,8,14H,6-7,9-10H2,1-3H3
InChIKey
UVDQDNQWGQFIAO-UHFFFAOYSA-N
Compound name
15,16-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

12
Patents

339.14706 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.15434 177.9
[M+Na]+ 362.13628 186.6
[M-H]- 338.13978 184.1
[M+NH4]+ 357.18088 193.8
[M+K]+ 378.11022 184.4
[M+H-H2O]+ 322.14432 169.7
[M+HCOO]- 384.14526 189.8
[M+CH3COO]- 398.16091 188.6
[M+Na-2H]- 360.12173 182.1
[M]+ 339.14651 182.7
[M]- 339.14761 182.7
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