CID 6474460

Chembl143976

Structural Information

Molecular Formula
C17H17N5O2
SMILES
CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=C(C=C3)/C=C/C(=O)N)C
InChI
InChI=1S/C17H17N5O2/c1-3-22-15-12(5-4-10-19-15)17(24)21(2)13-8-6-11(20-16(13)22)7-9-14(18)23/h4-10H,3H2,1-2H3,(H2,18,23)/b9-7+
InChIKey
LPBPIIFMCWSBRD-VQHVLOKHSA-N
Compound name
(E)-3-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

323.1382 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.145476 178.2
[M+Na]+ 346.127418 187.6
[M-H]- 322.130924 180.0
[M+NH4]+ 341.172023 188.6
[M+K]+ 362.101358 186.2
[M+H-H2O]+ 306.135460 167.8
[M+HCOO]- 368.136401 193.1
[M+CH3COO]- 382.152051 187.4
[M+Na-2H]- 344.112866 182.1
[M]+ 323.13765142 176.6
[M]- 323.13874858 176.6
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.