CID 9578716

Brn 1302865

Structural Information

Molecular Formula
C21H24N4O6
SMILES
CC(C)C[C@@H](C(=O)N/N=C/C=C/C1=CC=C(O1)[N+](=O)[O-])NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C21H24N4O6/c1-15(2)13-18(23-21(27)30-14-16-7-4-3-5-8-16)20(26)24-22-12-6-9-17-10-11-19(31-17)25(28)29/h3-12,15,18H,13-14H2,1-2H3,(H,23,27)(H,24,26)/b9-6+,22-12+/t18-/m0/s1
InChIKey
SGXYKWUAQIXLEU-DCBCSSNNSA-N
Compound name
benzyl N-[(2S)-4-methyl-1-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.1696 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.17688 205.0
[M+Na]+ 451.15882 204.6
[M-H]- 427.16232 212.4
[M+NH4]+ 446.20342 212.7
[M+K]+ 467.13276 199.8
[M+H-H2O]+ 411.16686 199.4
[M+HCOO]- 473.16780 229.5
[M+CH3COO]- 487.18345 227.4
[M+Na-2H]- 449.14427 206.4
[M]+ 428.16905 205.9
[M]- 428.17015 205.9
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.