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]+ 449.29108 200.4
[M+Na]+ 471.27302 202.2
[M-H]- 447.27652 198.2
[M+NH4]+ 466.31762 217.4
[M+K]+ 487.24696 197.1
[M+H-H2O]+ 431.28106 188.8
[M+HCOO]- 493.28200 204.4
[M+CH3COO]- 507.29765 205.2
[M+Na-2H]- 469.25847 203.1
[M]+ 448.28325 207.5
[M]- 448.28435 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.