CID 3012425

1(2h)-pyridineacetic acid, 3-[[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-methylbenzoyl]amino]-2-oxo-

Structural Information

Molecular Formula
C31H30N6O6
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C(=O)NC5=CC=CN(C5=O)CC(=O)O)C)C
InChI
InChI=1S/C31H30N6O6/c1-4-37-27-22(30(41)35(3)24-8-5-12-32-28(24)37)16-20(17-33-27)11-14-43-25-10-9-21(15-19(25)2)29(40)34-23-7-6-13-36(31(23)42)18-26(38)39/h5-10,12-13,15-17H,4,11,14,18H2,1-3H3,(H,34,40)(H,38,39)
InChIKey
JMVSQWCCFZZNLJ-UHFFFAOYSA-N
Compound name
2-[3-[[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-methylbenzoyl]amino]-2-oxopyridin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.22266 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.22994 247.6
[M+Na]+ 605.21188 254.4
[M-H]- 581.21538 253.3
[M+NH4]+ 600.25648 245.1
[M+K]+ 621.18582 253.8
[M+H-H2O]+ 565.21992 232.9
[M+HCOO]- 627.22086 257.0
[M+CH3COO]- 641.23651 259.8
[M+Na-2H]- 603.19733 246.6
[M]+ 582.22211 249.9
[M]- 582.22321 249.9
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.