CID 6474550

Chembl144891

Structural Information

Molecular Formula
C17H14N4O3
SMILES
C1CC1N2C3=C(C=CC=N3)C(=O)NC4=C(C=CN=C42)/C=C/C(=O)O
InChI
InChI=1S/C17H14N4O3/c22-13(23)6-3-10-7-9-19-16-14(10)20-17(24)12-2-1-8-18-15(12)21(16)11-4-5-11/h1-3,6-9,11H,4-5H2,(H,20,24)(H,22,23)/b6-3+
InChIKey
TZKKEXNPCUMKKH-ZZXKWVIFSA-N
Compound name
(E)-3-(2-cyclopropyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.1066 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.11388 182.9
[M+Na]+ 345.09582 192.5
[M-H]- 321.09932 185.3
[M+NH4]+ 340.14042 187.5
[M+K]+ 361.06976 188.4
[M+H-H2O]+ 305.10386 173.1
[M+HCOO]- 367.10480 195.1
[M+CH3COO]- 381.12045 190.5
[M+Na-2H]- 343.08127 186.1
[M]+ 322.10605 181.0
[M]- 322.10715 181.0
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.