CID 510523

Butyl 2-[(5-{n-[(butoxycarbonyl)methyl]carbamoyl}imidazol-4-yl)carbonylamino]acetate

Structural Information

Molecular Formula
C17H26N4O6
SMILES
CCCCOC(=O)CNC(=O)C1=C(N=CN1)C(=O)NCC(=O)OCCCC
InChI
InChI=1S/C17H26N4O6/c1-3-5-7-26-12(22)9-18-16(24)14-15(21-11-20-14)17(25)19-10-13(23)27-8-6-4-2/h11H,3-10H2,1-2H3,(H,18,24)(H,19,25)(H,20,21)
InChIKey
ZUHHTBMPJQQAKX-UHFFFAOYSA-N
Compound name
butyl 2-[[4-[(2-butoxy-2-oxoethyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.18524 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.19252 190.1
[M+Na]+ 405.17446 192.0
[M-H]- 381.17796 188.9
[M+NH4]+ 400.21906 199.0
[M+K]+ 421.14840 190.9
[M+H-H2O]+ 365.18250 180.7
[M+HCOO]- 427.18344 208.8
[M+CH3COO]- 441.19909 219.5
[M+Na-2H]- 403.15991 187.7
[M]+ 382.18469 194.4
[M]- 382.18579 194.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.