CID 3010841

Schembl5123626

Structural Information

Molecular Formula
C31H42N6O2
SMILES
CCOCCOC(C1=CC=CC2=C1N=CC=C2)N3C4=CC=CC=C4N=C3NC5CCN(CC5)CC(C(C)C)N
InChI
InChI=1S/C31H42N6O2/c1-4-38-19-20-39-30(25-11-7-9-23-10-8-16-33-29(23)25)37-28-13-6-5-12-27(28)35-31(37)34-24-14-17-36(18-15-24)21-26(32)22(2)3/h5-13,16,22,24,26,30H,4,14-15,17-21,32H2,1-3H3,(H,34,35)
InChIKey
LKKGKEYSXWPOQV-UHFFFAOYSA-N
Compound name
N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[2-ethoxyethoxy(quinolin-8-yl)methyl]benzimidazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

25
Patents

530.3369 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.34418 228.8
[M+Na]+ 553.32612 229.4
[M-H]- 529.32962 232.9
[M+NH4]+ 548.37072 230.6
[M+K]+ 569.30006 222.9
[M+H-H2O]+ 513.33416 215.0
[M+HCOO]- 575.33510 239.0
[M+CH3COO]- 589.35075 232.1
[M+Na-2H]- 551.31157 226.8
[M]+ 530.33635 228.4
[M]- 530.33745 228.4
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.