CID 16727606

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

Structural Information

Molecular Formula
C24H24N2O3
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)OC2=C(C=C3C=CN=C4C3=C2N(C=C4)C)OC
InChI
InChI=1S/C24H24N2O3/c1-24(2,3)17-8-6-15(7-9-17)23(27)29-22-19(28-5)14-16-10-12-25-18-11-13-26(4)21(22)20(16)18/h6-14H,1-5H3
InChIKey
RDGJYDBAIQNSSF-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-tert-butylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.17868 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.18596 199.8
[M+Na]+ 411.16790 207.8
[M-H]- 387.17140 204.8
[M+NH4]+ 406.21250 210.8
[M+K]+ 427.14184 202.9
[M+H-H2O]+ 371.17594 189.0
[M+HCOO]- 433.17688 213.6
[M+CH3COO]- 447.19253 225.3
[M+Na-2H]- 409.15335 204.0
[M]+ 388.17813 204.9
[M]- 388.17923 204.9
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.