CID 3012410

4-thiazolecarboxylic acid, 2-[4-[2-(11-ethyl-6,11-dihydro-5-methyl-6-oxo-5h-dipyrido[2,3-e:3',2'-b][1,4]diazepin-8-yl)ethoxy]-3-methylphenyl]-, ethyl ester

Structural Information

Molecular Formula
C29H29N5O4S
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C5=NC(=CS5)C(=O)OCC)C)C
InChI
InChI=1S/C29H29N5O4S/c1-5-34-25-21(28(35)33(4)23-8-7-12-30-26(23)34)15-19(16-31-25)11-13-38-24-10-9-20(14-18(24)3)27-32-22(17-39-27)29(36)37-6-2/h7-10,12,14-17H,5-6,11,13H2,1-4H3
InChIKey
USNXIBVZGLMXNQ-UHFFFAOYSA-N
Compound name
ethyl 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-methylphenyl]-1,3-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.19403 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.20131 237.3
[M+Na]+ 566.18325 245.7
[M-H]- 542.18675 244.3
[M+NH4]+ 561.22785 240.0
[M+K]+ 582.15719 243.1
[M+H-H2O]+ 526.19129 225.0
[M+HCOO]- 588.19223 245.0
[M+CH3COO]- 602.20788 242.7
[M+Na-2H]- 564.16870 232.8
[M]+ 543.19348 243.1
[M]- 543.19458 243.1
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.