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

72
References

505
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 171.9
[M+Na]+ 345.09716 181.3
[M-H]- 321.10066 178.4
[M+NH4]+ 340.14176 187.0
[M+K]+ 361.07110 172.9
[M+H-H2O]+ 305.10520 166.5
[M+HCOO]- 367.10614 185.2
[M+CH3COO]- 381.12179 182.8
[M+Na-2H]- 343.08261 181.0
[M]+ 322.10739 174.2
[M]- 322.10849 174.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.