CID 3010674

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

Structural Information

Molecular Formula
C28H26N4O4
SMILES
CCN1C2=C(C=CC(=N2)C)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=C(C5=CC=CC=C54)C(=O)O)C
InChI
InChI=1S/C28H26N4O4/c1-4-32-25-22(27(33)31(3)23-11-9-17(2)30-26(23)32)15-18(16-29-25)13-14-36-24-12-10-21(28(34)35)19-7-5-6-8-20(19)24/h5-12,15-16H,4,13-14H2,1-3H3,(H,34,35)
InChIKey
SGSORHHAWFMDPQ-UHFFFAOYSA-N
Compound name
4-[2-(2-ethyl-5,9-dimethyl-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]naphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.1954 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.20268 224.7
[M+Na]+ 505.18462 233.6
[M-H]- 481.18812 229.3
[M+NH4]+ 500.22922 229.1
[M+K]+ 521.15856 230.9
[M+H-H2O]+ 465.19266 212.3
[M+HCOO]- 527.19360 234.4
[M+CH3COO]- 541.20925 230.7
[M+Na-2H]- 503.17007 225.7
[M]+ 482.19485 226.5
[M]- 482.19595 226.5
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.