CID 3012286

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

Structural Information

Molecular Formula
C26H26N6O5
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=CC5=C4CNC(=O)N5CC(=O)O)C
InChI
InChI=1S/C26H26N6O5/c1-3-31-23-17(25(35)30(2)20-7-5-10-27-24(20)31)12-16(13-28-23)9-11-37-21-8-4-6-19-18(21)14-29-26(36)32(19)15-22(33)34/h4-8,10,12-13H,3,9,11,14-15H2,1-2H3,(H,29,36)(H,33,34)
InChIKey
FXXLUGCSKOJIOG-UHFFFAOYSA-N
Compound name
2-[5-[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]-2-oxo-3,4-dihydroquinazolin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.19647 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.20375 228.6
[M+Na]+ 525.18569 236.2
[M-H]- 501.18919 229.1
[M+NH4]+ 520.23029 228.7
[M+K]+ 541.15963 233.0
[M+H-H2O]+ 485.19373 214.4
[M+HCOO]- 547.19467 232.7
[M+CH3COO]- 561.21032 232.1
[M+Na-2H]- 523.17114 228.6
[M]+ 502.19592 227.3
[M]- 502.19702 227.3
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.