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]+ 324.14548 178.2
[M+Na]+ 346.12742 187.6
[M-H]- 322.13092 180.0
[M+NH4]+ 341.17202 188.6
[M+K]+ 362.10136 186.2
[M+H-H2O]+ 306.13546 167.8
[M+HCOO]- 368.13640 193.1
[M+CH3COO]- 382.15205 187.4
[M+Na-2H]- 344.11287 182.1
[M]+ 323.13765 176.6
[M]- 323.13875 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.