CID 12309622

Papaverrubine b

Structural Information

Molecular Formula
C21H23NO6
SMILES
COC1C2=C(C=CC3=C2OCO3)C4C(O1)C5=CC(=C(C=C5CCN4)OC)OC
InChI
InChI=1S/C21H23NO6/c1-23-15-8-11-6-7-22-18-12-4-5-14-20(27-10-26-14)17(12)21(25-3)28-19(18)13(11)9-16(15)24-2/h4-5,8-9,18-19,21-22H,6-7,10H2,1-3H3
InChIKey
JEUAVYPZVKRQOZ-UHFFFAOYSA-N
Compound name
11,16,17-trimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

385.15253 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.159806 185.6
[M+Na]+ 408.141748 192.9
[M-H]- 384.145254 193.3
[M+NH4]+ 403.186353 196.8
[M+K]+ 424.115688 195.1
[M+H-H2O]+ 368.149790 179.8
[M+HCOO]- 430.150731 195.4
[M+CH3COO]- 444.166381 195.1
[M+Na-2H]- 406.127196 189.3
[M]+ 385.15198142 187.9
[M]- 385.15307858 187.9
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