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]+ 332.196876 178.7
[M+Na]+ 354.178818 183.1
[M-H]- 330.182324 173.1
[M+NH4]+ 349.223423 202.8
[M+K]+ 370.152758 178.8
[M+H-H2O]+ 314.186860 170.2
[M+HCOO]- 376.187801 181.4
[M+CH3COO]- 390.203451 185.1
[M+Na-2H]- 352.164266 186.5
[M]+ 331.18905142 180.0
[M]- 331.19014858 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