CID 16727603

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

Structural Information

Molecular Formula
C25H26N2O3
SMILES
CCCCCC1=CC=C(C=C1)C(=O)OC2=C(C=C3C=CN=C4C3=C2N(C=C4)C)OC
InChI
InChI=1S/C25H26N2O3/c1-4-5-6-7-17-8-10-18(11-9-17)25(28)30-24-21(29-3)16-19-12-14-26-20-13-15-27(2)23(24)22(19)20/h8-16H,4-7H2,1-3H3
InChIKey
IDLSIBFZMPUHKH-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-pentylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.19434 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.20162 202.8
[M+Na]+ 425.18356 209.9
[M-H]- 401.18706 207.2
[M+NH4]+ 420.22816 213.0
[M+K]+ 441.15750 204.1
[M+H-H2O]+ 385.19160 191.0
[M+HCOO]- 447.19254 217.9
[M+CH3COO]- 461.20819 228.3
[M+Na-2H]- 423.16901 205.5
[M]+ 402.19379 208.6
[M]- 402.19489 208.6
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.