CID 24974

Berberinol

Structural Information

Molecular Formula
C20H19NO5
SMILES
COC1=C(C2=C(C=C1)C=C3C4=CC5=C(C=C4CCN3C2O)OCO5)OC
InChI
InChI=1S/C20H19NO5/c1-23-15-4-3-12-7-14-13-9-17-16(25-10-26-17)8-11(13)5-6-21(14)20(22)18(12)19(15)24-2/h3-4,7-9,20,22H,5-6,10H2,1-2H3
InChIKey
ZRBGFWOXAQPDTH-UHFFFAOYSA-N
Compound name
16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

49
Patents

353.1263 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.13358 178.9
[M+Na]+ 376.11552 188.0
[M-H]- 352.11902 184.9
[M+NH4]+ 371.16012 193.2
[M+K]+ 392.08946 185.7
[M+H-H2O]+ 336.12356 171.0
[M+HCOO]- 398.12450 190.9
[M+CH3COO]- 412.14015 189.4
[M+Na-2H]- 374.10097 183.7
[M]+ 353.12575 183.2
[M]- 353.12685 183.2
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