CID 3009489

Schembl14418909

Structural Information

Molecular Formula
C26H25N5O3
SMILES
CCN1C2=C(C=CC=N2)N3C(=CN=C3C4=C1N=CC(=C4)CCOC5=C(C=C(C=C5)C(=O)O)C)C
InChI
InChI=1S/C26H25N5O3/c1-4-30-23-20(24-28-14-17(3)31(24)21-6-5-10-27-25(21)30)13-18(15-29-23)9-11-34-22-8-7-19(26(32)33)12-16(22)2/h5-8,10,12-15H,4,9,11H2,1-3H3,(H,32,33)
InChIKey
INMCHBKDAIONEQ-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]-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

455.19574 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.20302 217.3
[M+Na]+ 478.18496 227.3
[M-H]- 454.18846 221.7
[M+NH4]+ 473.22956 223.5
[M+K]+ 494.15890 223.4
[M+H-H2O]+ 438.19300 205.1
[M+HCOO]- 500.19394 228.5
[M+CH3COO]- 514.20959 224.1
[M+Na-2H]- 476.17041 217.6
[M]+ 455.19519 220.3
[M]- 455.19629 220.3
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.