CID 282781

Nsc136702

Structural Information

Molecular Formula
C18H23NO5
SMILES
COC1C(C2C3C(=CCN3CC4=CC(=C(C=C24)OC)OC)C1O)O
InChI
InChI=1S/C18H23NO5/c1-22-12-6-9-8-19-5-4-10-15(19)14(11(9)7-13(12)23-2)17(21)18(24-3)16(10)20/h4,6-7,14-18,20-21H,5,8H2,1-3H3
InChIKey
OHZXJDOKMFHAFO-UHFFFAOYSA-N
Compound name
4,5,14-trimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,11-tetraene-13,15-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

333.15762 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.164896 177.2
[M+Na]+ 356.146838 184.9
[M-H]- 332.150344 178.8
[M+NH4]+ 351.191443 194.0
[M+K]+ 372.120778 181.2
[M+H-H2O]+ 316.154880 170.7
[M+HCOO]- 378.155821 189.1
[M+CH3COO]- 392.171471 210.9
[M+Na-2H]- 354.132286 178.2
[M]+ 333.15707142 180.1
[M]- 333.15816858 180.1
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