CID 154700034

12-oxa-3-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-diol

Structural Information

Molecular Formula
C16H17NO3
SMILES
C1C2CNCC34C2C=CC(C3OC5=C(C=CC1=C45)O)O
InChI
InChI=1S/C16H17NO3/c18-11-3-1-8-5-9-6-17-7-16-10(9)2-4-12(19)15(16)20-14(11)13(8)16/h1-4,9-10,12,15,17-19H,5-7H2
InChIKey
VTJHNWBFCNJIRW-UHFFFAOYSA-N
Compound name
12-oxa-3-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.12085 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.12813 160.4
[M+Na]+ 294.11007 172.0
[M+NH4]+ 289.15467 171.6
[M+K]+ 310.08401 165.6
[M-H]- 270.11357 163.0
[M+Na-2H]- 292.09552 161.3
[M]+ 271.12030 162.9
[M]- 271.12140 162.9
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

No patent data available for this compound.