CID 3012438

3-pyridinecarboxylic acid, 6-[[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]amino]-

Structural Information

Molecular Formula
C29H28N6O4
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)NC5=NC=C(C=C5)C(=O)O)C)C
InChI
InChI=1S/C29H28N6O4/c1-4-35-26-22(28(36)34(3)23-6-5-12-30-27(23)35)15-19(16-32-26)11-13-39-24-9-8-21(14-18(24)2)33-25-10-7-20(17-31-25)29(37)38/h5-10,12,14-17H,4,11,13H2,1-3H3,(H,31,33)(H,37,38)
InChIKey
DLQNXODGHGTSRN-UHFFFAOYSA-N
Compound name
6-[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]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.2172 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.22448 236.6
[M+Na]+ 547.20642 244.2
[M-H]- 523.20992 242.1
[M+NH4]+ 542.25102 236.5
[M+K]+ 563.18036 241.8
[M+H-H2O]+ 507.21446 221.9
[M+HCOO]- 569.21540 247.1
[M+CH3COO]- 583.23105 241.1
[M+Na-2H]- 545.19187 237.5
[M]+ 524.21665 237.3
[M]- 524.21775 237.3
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.