CID 3009493

4-[2-[ethyl(methyl)[?]yl]ethoxy]naphthalene-1-carboxylic acid

Structural Information

Molecular Formula
C29H25N5O3
SMILES
CCN1C2=C(C=CC=N2)N3C(=CN=C3C4=C1N=CC(=C4)CCOC5=CC=C(C6=CC=CC=C65)C(=O)O)C
InChI
InChI=1S/C29H25N5O3/c1-3-33-26-23(27-31-16-18(2)34(27)24-9-6-13-30-28(24)33)15-19(17-32-26)12-14-37-25-11-10-22(29(35)36)20-7-4-5-8-21(20)25/h4-11,13,15-17H,3,12,14H2,1-2H3,(H,35,36)
InChIKey
SLXNGZUAGRFGQQ-UHFFFAOYSA-N
Compound name
4-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]naphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.19574 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.20302 226.4
[M+Na]+ 514.18496 237.1
[M-H]- 490.18846 231.9
[M+NH4]+ 509.22956 231.9
[M+K]+ 530.15890 232.0
[M+H-H2O]+ 474.19300 213.9
[M+HCOO]- 536.19394 237.4
[M+CH3COO]- 550.20959 232.8
[M+Na-2H]- 512.17041 228.6
[M]+ 491.19519 230.1
[M]- 491.19629 230.1
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.