CID 16727602

[methoxy(methyl)[?]yl] 4-butylbenzoate

Structural Information

Molecular Formula
C24H24N2O3
SMILES
CCCCC1=CC=C(C=C1)C(=O)OC2=C(C=C3C=CN=C4C3=C2N(C=C4)C)OC
InChI
InChI=1S/C24H24N2O3/c1-4-5-6-16-7-9-17(10-8-16)24(27)29-23-20(28-3)15-18-11-13-25-19-12-14-26(2)22(23)21(18)19/h7-15H,4-6H2,1-3H3
InChIKey
HJCOALQQYYXBAY-UHFFFAOYSA-N
Compound name
(11-methoxy-2-methyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-12-yl) 4-butylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.17868 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.18596 198.3
[M+Na]+ 411.16790 205.8
[M-H]- 387.17140 202.9
[M+NH4]+ 406.21250 209.1
[M+K]+ 427.14184 200.2
[M+H-H2O]+ 371.17594 186.7
[M+HCOO]- 433.17688 213.8
[M+CH3COO]- 447.19253 207.0
[M+Na-2H]- 409.15335 201.5
[M]+ 388.17813 203.8
[M]- 388.17923 203.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.