CID 500428

Hernandonine

Structural Information

Molecular Formula
C18H9NO5
SMILES
C1OC2=C(O1)C3=C(C=C2)C(=O)C4=NC=CC5=CC6=C(C3=C54)OCO6
InChI
InChI=1S/C18H9NO5/c20-16-9-1-2-10-17(23-6-21-10)13(9)14-12-8(3-4-19-15(12)16)5-11-18(14)24-7-22-11/h1-5H,6-7H2
InChIKey
QHFWZNALDDSHFJ-UHFFFAOYSA-N
Compound name
4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,12,14,16,18(22)-octaen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

11
Patents

319.04807 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.05535 161.8
[M+Na]+ 342.03729 173.1
[M-H]- 318.04079 171.3
[M+NH4]+ 337.08189 178.0
[M+K]+ 358.01123 172.8
[M+H-H2O]+ 302.04533 156.3
[M+HCOO]- 364.04627 174.9
[M+CH3COO]- 378.06192 174.6
[M+Na-2H]- 340.02274 168.4
[M]+ 319.04752 168.6
[M]- 319.04862 168.6
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