CID 9578718

Brn 1302377

Structural Information

Molecular Formula
C18H18N4O7
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CO)C(=O)N/N=C/C=C/C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C18H18N4O7/c23-11-15(20-18(25)28-12-13-5-2-1-3-6-13)17(24)21-19-10-4-7-14-8-9-16(29-14)22(26)27/h1-10,15,23H,11-12H2,(H,20,25)(H,21,24)/b7-4+,19-10+/t15-/m0/s1
InChIKey
ABYTZXRNJAFSTM-XXEWJBTFSA-N
Compound name
benzyl N-[(2S)-3-hydroxy-1-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.11755 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.124826 191.5
[M+Na]+ 425.106768 191.9
[M-H]- 401.110274 198.0
[M+NH4]+ 420.151373 199.5
[M+K]+ 441.080708 187.0
[M+H-H2O]+ 385.114810 186.2
[M+HCOO]- 447.115751 216.7
[M+CH3COO]- 461.131401 217.7
[M+Na-2H]- 423.092216 195.6
[M]+ 402.11700142 191.5
[M]- 402.11809858 191.5
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.