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

19
Patents

418.18524 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.192516 198.0
[M+Na]+ 441.174458 201.2
[M-H]- 417.177964 202.5
[M+NH4]+ 436.219063 206.0
[M+K]+ 457.148398 196.0
[M+H-H2O]+ 401.182500 193.5
[M+HCOO]- 463.183441 217.1
[M+CH3COO]- 477.199091 221.1
[M+Na-2H]- 439.159906 200.3
[M]+ 418.18469142 201.0
[M]- 418.18578858 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.