CID 3010743

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]-5,6,7,8-tetrahydro-

Structural Information

Molecular Formula
C28H30N4O4
SMILES
CCN1C2=C(C=CC(=N2)C)N(C(=O)C3=C1N=CC(=C3)CCOC4=C5CCCCC5=C(C=C4)C(=O)O)C
InChI
InChI=1S/C28H30N4O4/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/h9-12,15-16H,4-8,13-14H2,1-3H3,(H,34,35)
InChIKey
FXJNQHPTOMTJGE-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]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.2267 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.23398 225.1
[M+Na]+ 509.21592 232.1
[M-H]- 485.21942 228.8
[M+NH4]+ 504.26052 229.2
[M+K]+ 525.18986 229.5
[M+H-H2O]+ 469.22396 212.5
[M+HCOO]- 531.22490 232.2
[M+CH3COO]- 545.24055 230.1
[M+Na-2H]- 507.20137 224.3
[M]+ 486.22615 224.3
[M]- 486.22725 224.3
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.