CID 3012439

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

Structural Information

Molecular Formula
C27H26N6O4S
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)NC5=NC(=CS5)C(=O)O)C)C
InChI
InChI=1S/C27H26N6O4S/c1-4-33-23-19(25(34)32(3)21-6-5-10-28-24(21)33)13-17(14-29-23)9-11-37-22-8-7-18(12-16(22)2)30-27-31-20(15-38-27)26(35)36/h5-8,10,12-15H,4,9,11H2,1-3H3,(H,30,31)(H,35,36)
InChIKey
LYRYVVUTULYUMF-UHFFFAOYSA-N
Compound name
2-[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-methylanilino]-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.17365 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.18093 232.2
[M+Na]+ 553.16287 240.2
[M-H]- 529.16637 238.5
[M+NH4]+ 548.20747 234.6
[M+K]+ 569.13681 237.8
[M+H-H2O]+ 513.17091 220.4
[M+HCOO]- 575.17185 240.3
[M+CH3COO]- 589.18750 237.5
[M+Na-2H]- 551.14832 229.8
[M]+ 530.17310 235.7
[M]- 530.17420 235.7
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.