CID 1275589

Hunnemanine

Structural Information

Molecular Formula
C20H21NO5
SMILES
CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)O)OCO3
InChI
InChI=1S/C20H21NO5/c1-21-6-5-13-8-18-19(26-11-25-18)9-14(13)16(22)7-12-3-4-17(24-2)20(23)15(12)10-21/h3-4,8-9,23H,5-7,10-11H2,1-2H3
InChIKey
RSMSJQDBPYSXHH-UHFFFAOYSA-N
Compound name
8-hydroxy-7-methoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

355.14197 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.14925 179.0
[M+Na]+ 378.13119 187.7
[M-H]- 354.13469 181.9
[M+NH4]+ 373.17579 189.9
[M+K]+ 394.10513 186.5
[M+H-H2O]+ 338.13923 175.5
[M+HCOO]- 400.14017 191.4
[M+CH3COO]- 414.15582 188.7
[M+Na-2H]- 376.11664 181.1
[M]+ 355.14142 179.6
[M]- 355.14252 179.6
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