CID 3010684

1-naphthaleneacetic acid, 4-[2-(11-ethyl-6,11-dihydro-4-methyl-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=C(C=N2)CCOC3=CC=C(C4=CC=CC=C43)CC(=O)O)C(=O)NC5=C(C=CN=C51)C
InChI
InChI=1S/C28H26N4O4/c1-3-32-26-22(28(35)31-25-17(2)10-12-29-27(25)32)14-18(16-30-26)11-13-36-23-9-8-19(15-24(33)34)20-6-4-5-7-21(20)23/h4-10,12,14,16H,3,11,13,15H2,1-2H3,(H,31,35)(H,33,34)
InChIKey
FJNYWMQFDNMOIZ-UHFFFAOYSA-N
Compound name
2-[4-[2-(2-ethyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-13-yl)ethoxy]naphthalen-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.1954 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.20268 223.4
[M+Na]+ 505.18462 231.1
[M-H]- 481.18812 226.5
[M+NH4]+ 500.22922 227.0
[M+K]+ 521.15856 227.8
[M+H-H2O]+ 465.19266 211.3
[M+HCOO]- 527.19360 231.9
[M+CH3COO]- 541.20925 228.6
[M+Na-2H]- 503.17007 225.0
[M]+ 482.19485 223.3
[M]- 482.19595 223.3
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.