CID 3012447

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]carbonyl]-

Structural Information

Molecular Formula
C30H28N6O5
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)NC(=O)C5=NC=C(C=C5)C(=O)O)C)C
InChI
InChI=1S/C30H28N6O5/c1-4-36-26-22(29(38)35(3)24-6-5-12-31-27(24)36)15-19(16-33-26)11-13-41-25-10-8-21(14-18(25)2)34-28(37)23-9-7-20(17-32-23)30(39)40/h5-10,12,14-17H,4,11,13H2,1-3H3,(H,34,37)(H,39,40)
InChIKey
XMHLSBOQVWGRBB-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]carbamoyl]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.2121 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.21938 240.6
[M+Na]+ 575.20132 247.4
[M-H]- 551.20482 246.2
[M+NH4]+ 570.24592 239.3
[M+K]+ 591.17526 246.1
[M+H-H2O]+ 535.20936 226.1
[M+HCOO]- 597.21030 250.2
[M+CH3COO]- 611.22595 244.6
[M+Na-2H]- 573.18677 240.6
[M]+ 552.21155 241.8
[M]- 552.21265 241.8
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.