CID 137206669

2-demethylcyclopiamide e

Structural Information

Molecular Formula
C19H15N3O2
SMILES
CC1=CC(=O)N2C(=N1)C3=C(C2(C)C)C=C4C=CC=C5C4=C3C(=O)N5
InChI
InChI=1S/C19H15N3O2/c1-9-7-13(23)22-17(20-9)15-11(19(22,2)3)8-10-5-4-6-12-14(10)16(15)18(24)21-12/h4-8H,1-3H3,(H,21,24)
InChIKey
UVGGYMKLNRBJOI-UHFFFAOYSA-N
Compound name
5,9,9-trimethyl-4,8,17-triazapentacyclo[10.6.1.02,10.03,8.016,19]nonadeca-1(19),2(10),3,5,11,13,15-heptaene-7,18-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.11642 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.123696 175.8
[M+Na]+ 340.105638 189.9
[M-H]- 316.109144 179.3
[M+NH4]+ 335.150243 196.3
[M+K]+ 356.079578 182.2
[M+H-H2O]+ 300.113680 168.1
[M+HCOO]- 362.114621 191.2
[M+CH3COO]- 376.130271 187.5
[M+Na-2H]- 338.091086 178.9
[M]+ 317.11587142 180.4
[M]- 317.11696858 180.4
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.