CID 100188

Cornigerine

Structural Information

Molecular Formula
C21H21NO6
SMILES
CC(=O)NC1CCC2=CC3=C(C(=C2C4=CC=C(C(=O)C=C14)OC)OC)OCO3
InChI
InChI=1S/C21H21NO6/c1-11(23)22-15-6-4-12-8-18-20(28-10-27-18)21(26-3)19(12)13-5-7-17(25-2)16(24)9-14(13)15/h5,7-9,15H,4,6,10H2,1-3H3,(H,22,23)
InChIKey
DCYAJVOKJAFSES-UHFFFAOYSA-N
Compound name
N-(5,19-dimethoxy-6-oxo-15,17-dioxatetracyclo[10.7.0.02,8.014,18]nonadeca-1(19),2,4,7,12,14(18)-hexaen-9-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

383.1369 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.14418 190.3
[M+Na]+ 406.12612 198.8
[M-H]- 382.12962 200.9
[M+NH4]+ 401.17072 202.6
[M+K]+ 422.10006 201.5
[M+H-H2O]+ 366.13416 188.3
[M+HCOO]- 428.13510 205.6
[M+CH3COO]- 442.15075 199.9
[M+Na-2H]- 404.11157 192.5
[M]+ 383.13635 192.0
[M]- 383.13745 192.0
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