CID 500429

7-oxohernangerine

Structural Information

Molecular Formula
C18H11NO5
SMILES
COC1=C(C=CC2=C1C3=C4C(=CC5=C3OCO5)C=CN=C4C2=O)O
InChI
InChI=1S/C18H11NO5/c1-22-17-10(20)3-2-9-13(17)14-12-8(4-5-19-15(12)16(9)21)6-11-18(14)24-7-23-11/h2-6,20H,7H2,1H3
InChIKey
IVWNIIWOWTWWKH-UHFFFAOYSA-N
Compound name
17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

321.06372 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.07100 168.2
[M+Na]+ 344.05294 179.4
[M-H]- 320.05644 174.5
[M+NH4]+ 339.09754 184.1
[M+K]+ 360.02688 177.0
[M+H-H2O]+ 304.06098 160.7
[M+HCOO]- 366.06192 182.6
[M+CH3COO]- 380.07757 180.2
[M+Na-2H]- 342.03839 175.4
[M]+ 321.06317 174.5
[M]- 321.06427 174.5
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