CID 96710

Aristolactam i

Structural Information

Molecular Formula
C17H11NO4
SMILES
COC1=CC=CC2=C3C4=C(C=C21)NC(=O)C4=CC5=C3OCO5
InChI
InChI=1S/C17H11NO4/c1-20-12-4-2-3-8-9(12)5-11-14-10(17(19)18-11)6-13-16(15(8)14)22-7-21-13/h2-6H,7H2,1H3,(H,18,19)
InChIKey
MXOKGWUJNGEKBH-UHFFFAOYSA-N
Compound name
14-methoxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-9-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

27
References

135
Patents

293.06882 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.07610 160.1
[M+Na]+ 316.05804 172.2
[M-H]- 292.06154 167.0
[M+NH4]+ 311.10264 179.3
[M+K]+ 332.03198 169.1
[M+H-H2O]+ 276.06608 154.8
[M+HCOO]- 338.06702 177.3
[M+CH3COO]- 352.08267 173.4
[M+Na-2H]- 314.04349 166.5
[M]+ 293.06827 166.8
[M]- 293.06937 166.8
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