CID 3045450

Brn 1192573

Structural Information

Molecular Formula
C28H30N4O3S
SMILES
COC1=CC=C(C=C1)C2=C(N(C(=N2)SCCN3CCOCC3)C4=CC=CC=N4)C5=CC=C(C=C5)OC
InChI
InChI=1S/C28H30N4O3S/c1-33-23-10-6-21(7-11-23)26-27(22-8-12-24(34-2)13-9-22)32(25-5-3-4-14-29-25)28(30-26)36-20-17-31-15-18-35-19-16-31/h3-14H,15-20H2,1-2H3
InChIKey
OKKAGHXNQXFDSC-UHFFFAOYSA-N
Compound name
4-[2-[4,5-bis(4-methoxyphenyl)-1-pyridin-2-ylimidazol-2-yl]sulfanylethyl]morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.20386 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.21114 221.3
[M+Na]+ 525.19308 227.3
[M-H]- 501.19658 231.8
[M+NH4]+ 520.23768 222.7
[M+K]+ 541.16702 220.8
[M+H-H2O]+ 485.20112 208.0
[M+HCOO]- 547.20206 231.0
[M+CH3COO]- 561.21771 227.5
[M+Na-2H]- 523.17853 217.4
[M]+ 502.20331 224.0
[M]- 502.20441 224.0
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.