CID 64512

79013-42-6

Structural Information

Molecular Formula
C18H25N3O3
SMILES
CC12CC3(CC(C1)(CC(C2)(C3)C(=O)OC4=C(NC=N4)C(=O)N)C)C
InChI
InChI=1S/C18H25N3O3/c1-15-4-16(2)6-17(3,5-15)9-18(7-15,8-16)14(23)24-13-11(12(19)22)20-10-21-13/h10H,4-9H2,1-3H3,(H2,19,22)(H,20,21)
InChIKey
NGEIRZOWUFHJIN-UHFFFAOYSA-N
Compound name
(5-carbamoyl-1H-imidazol-4-yl) 3,5,7-trimethyladamantane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

331.1896 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.19688 178.7
[M+Na]+ 354.17882 183.1
[M-H]- 330.18232 173.1
[M+NH4]+ 349.22342 202.8
[M+K]+ 370.15276 178.8
[M+H-H2O]+ 314.18686 170.2
[M+HCOO]- 376.18780 181.4
[M+CH3COO]- 390.20345 185.1
[M+Na-2H]- 352.16427 186.5
[M]+ 331.18905 180.0
[M]- 331.19015 180.0
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

patents stripe