CID 3012355

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]-

Structural Information

Molecular Formula
C29H27N5O4
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C5=NC=C(C=C5)C(=O)O)C)C
InChI
InChI=1S/C29H27N5O4/c1-4-34-26-22(28(35)33(3)24-6-5-12-30-27(24)34)15-19(16-32-26)11-13-38-25-10-8-20(14-18(25)2)23-9-7-21(17-31-23)29(36)37/h5-10,12,14-17H,4,11,13H2,1-3H3,(H,36,37)
InChIKey
VJKPDMOHWZDWGL-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-methylphenyl]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.2063 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.21358 233.2
[M+Na]+ 532.19552 241.5
[M-H]- 508.19902 238.5
[M+NH4]+ 527.24012 233.9
[M+K]+ 548.16946 238.6
[M+H-H2O]+ 492.20356 218.6
[M+HCOO]- 554.20450 242.6
[M+CH3COO]- 568.22015 238.1
[M+Na-2H]- 530.18097 233.0
[M]+ 509.20575 234.3
[M]- 509.20685 234.3
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.