CID 72704

Berberrubine

Structural Information

Molecular Formula
C19H16NO4
SMILES
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)O
InChI
InChI=1S/C19H15NO4/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21/h2-3,6-9H,4-5,10H2,1H3/p+1
InChIKey
GLYPKDKODVRYGP-UHFFFAOYSA-O
Compound name
17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

71
References

630
Patents

322.10794 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.11522 170.3
[M+Na]+ 345.09716 188.2
[M+NH4]+ 340.14176 181.1
[M+K]+ 361.07110 183.2
[M-H]- 321.10066 178.3
[M+Na-2H]- 343.08261 174.3
[M]+ 322.10739 175.8
[M]- 322.10849 175.8
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