CID 3088773

119294-99-4

Structural Information

Molecular Formula
C27H36N4O2
SMILES
CCCCN1C2=CC=CC=C2N3C1=NC(=C3C(=O)OC)CN(C)C45CC6CC(C4)CC(C6)C5
InChI
InChI=1S/C27H36N4O2/c1-4-5-10-30-22-8-6-7-9-23(22)31-24(25(32)33-3)21(28-26(30)31)17-29(2)27-14-18-11-19(15-27)13-20(12-18)16-27/h6-9,18-20H,4-5,10-17H2,1-3H3
InChIKey
PCVNJXOJTZTCML-UHFFFAOYSA-N
Compound name
methyl 2-[[1-adamantyl(methyl)amino]methyl]-4-butylimidazo[1,2-a]benzimidazole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.2838 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.291076 200.4
[M+Na]+ 471.273018 202.2
[M-H]- 447.276524 198.2
[M+NH4]+ 466.317623 217.4
[M+K]+ 487.246958 197.1
[M+H-H2O]+ 431.281060 188.8
[M+HCOO]- 493.282001 204.4
[M+CH3COO]- 507.297651 205.2
[M+Na-2H]- 469.258466 203.1
[M]+ 448.28325142 207.5
[M]- 448.28434858 207.5
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.