CID 14457528

114787-83-6

Structural Information

Molecular Formula
C20H26N4O6
SMILES
CC1=C(C=CC(=C1)CN2C=NC=C2CC(C(=O)OC)NC(=O)OC(C)(C)C)[N+](=O)[O-]
InChI
InChI=1S/C20H26N4O6/c1-13-8-14(6-7-17(13)24(27)28)11-23-12-21-10-15(23)9-16(18(25)29-5)22-19(26)30-20(2,3)4/h6-8,10,12,16H,9,11H2,1-5H3,(H,22,26)
InChIKey
GQACPDRFESBMPS-UHFFFAOYSA-N
Compound name
methyl 3-[3-[(3-methyl-4-nitrophenyl)methyl]imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.18524 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.19252 198.0
[M+Na]+ 441.17446 201.2
[M-H]- 417.17796 202.5
[M+NH4]+ 436.21906 206.0
[M+K]+ 457.14840 196.0
[M+H-H2O]+ 401.18250 193.5
[M+HCOO]- 463.18344 217.1
[M+CH3COO]- 477.19909 221.1
[M+Na-2H]- 439.15991 200.3
[M]+ 418.18469 201.0
[M]- 418.18579 201.0
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

No patent data available for this compound.