CID 23604625

3-{3-[cyclohexyl(methyl)amino]propyl}-8-methoxy-3h,4h,5h-pyrimido[5,4-b]indol-4-one

Structural Information

Molecular Formula
C21H28N4O2
SMILES
CN(CCCN1C=NC2=C(C1=O)NC3=C2C=C(C=C3)OC)C4CCCCC4
InChI
InChI=1S/C21H28N4O2/c1-24(15-7-4-3-5-8-15)11-6-12-25-14-22-19-17-13-16(27-2)9-10-18(17)23-20(19)21(25)26/h9-10,13-15,23H,3-8,11-12H2,1-2H3
InChIKey
ZZYFLPWOLNEUGF-UHFFFAOYSA-N
Compound name
3-[3-[cyclohexyl(methyl)amino]propyl]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

368.22122 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.22850 189.3
[M+Na]+ 391.21044 195.6
[M-H]- 367.21394 193.2
[M+NH4]+ 386.25504 200.8
[M+K]+ 407.18438 189.7
[M+H-H2O]+ 351.21848 178.4
[M+HCOO]- 413.21942 205.0
[M+CH3COO]- 427.23507 197.8
[M+Na-2H]- 389.19589 191.3
[M]+ 368.22067 189.9
[M]- 368.22177 189.9
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.