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]+ 318.12370 175.8
[M+Na]+ 340.10564 189.9
[M-H]- 316.10914 179.3
[M+NH4]+ 335.15024 196.3
[M+K]+ 356.07958 182.2
[M+H-H2O]+ 300.11368 168.1
[M+HCOO]- 362.11462 191.2
[M+CH3COO]- 376.13027 187.5
[M+Na-2H]- 338.09109 178.9
[M]+ 317.11587 180.4
[M]- 317.11697 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.