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]+ 272.128126 158.8
[M+Na]+ 294.110068 165.5
[M-H]- 270.113574 159.7
[M+NH4]+ 289.154673 178.4
[M+K]+ 310.084008 160.5
[M+H-H2O]+ 254.118110 151.7
[M+HCOO]- 316.119051 166.6
[M+CH3COO]- 330.134701 168.4
[M+Na-2H]- 292.095516 164.4
[M]+ 271.12030142 155.2
[M]- 271.12139858 155.2
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.