CID 3012354

1-[4-[2-(11-ethyl-5-methyl-6-oxo-dipyrido[[?],[?]][1,4]diazepin-8-yl)ethoxy]-3-methyl-phenyl]triazole-4-carboxylic acid

Structural Information

Molecular Formula
C26H25N7O4
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)N5C=C(N=N5)C(=O)O)C)C
InChI
InChI=1S/C26H25N7O4/c1-4-32-23-19(25(34)31(3)21-6-5-10-27-24(21)32)13-17(14-28-23)9-11-37-22-8-7-18(12-16(22)2)33-15-20(26(35)36)29-30-33/h5-8,10,12-15H,4,9,11H2,1-3H3,(H,35,36)
InChIKey
BDYFKGDEIGUIJC-UHFFFAOYSA-N
Compound name
1-[4-[2-(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-13-yl)ethoxy]-3-methylphenyl]triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.1968 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.20408 228.0
[M+Na]+ 522.18602 237.7
[M-H]- 498.18952 232.3
[M+NH4]+ 517.23062 228.6
[M+K]+ 538.15996 234.0
[M+H-H2O]+ 482.19406 212.9
[M+HCOO]- 544.19500 236.8
[M+CH3COO]- 558.21065 233.2
[M+Na-2H]- 520.17147 226.1
[M]+ 499.19625 230.1
[M]- 499.19735 230.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.