CID 25203564

Schembl30555755

Structural Information

Molecular Formula
C20H19NO6
SMILES
CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1O)C5=C(C=C4)OCO5)OCO3
InChI
InChI=1S/C20H19NO6/c1-21-5-4-11-7-16-17(26-9-25-16)8-13(11)14(22)6-12-2-3-15-19(27-10-24-15)18(12)20(21)23/h2-3,7-8,20,23H,4-6,9-10H2,1H3
InChIKey
PDFKSGBOVFZOGL-UHFFFAOYSA-N
Compound name
16-hydroxy-15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

369.12125 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.128526 177.4
[M+Na]+ 392.110468 186.2
[M-H]- 368.113974 182.7
[M+NH4]+ 387.155073 187.5
[M+K]+ 408.084408 187.2
[M+H-H2O]+ 352.118510 176.5
[M+HCOO]- 414.119451 187.1
[M+CH3COO]- 428.135101 187.4
[M+Na-2H]- 390.095916 178.8
[M]+ 369.12070142 178.9
[M]- 369.12179858 178.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe