CID 3009492

8-[2-[ethyl(methyl)[?]yl]ethoxy]tetralin-5-carboxylic acid

Structural Information

Molecular Formula
C29H29N5O3
SMILES
CCN1C2=C(C=CC=N2)N3C(=CN=C3C4=C1N=CC(=C4)CCOC5=C6CCCCC6=C(C=C5)C(=O)O)C
InChI
InChI=1S/C29H29N5O3/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/h6,9-11,13,15-17H,3-5,7-8,12,14H2,1-2H3,(H,35,36)
InChIKey
KKMCBIIFSUJWBN-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]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.22705 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.23433 226.5
[M+Na]+ 518.21627 234.4
[M-H]- 494.21977 230.6
[M+NH4]+ 513.26087 231.5
[M+K]+ 534.19021 229.4
[M+H-H2O]+ 478.22431 213.5
[M+HCOO]- 540.22525 233.6
[M+CH3COO]- 554.24090 231.4
[M+Na-2H]- 516.20172 225.9
[M]+ 495.22650 226.3
[M]- 495.22760 226.3
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.