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]+ 403.12483 191.5
[M+Na]+ 425.10677 191.9
[M-H]- 401.11027 198.0
[M+NH4]+ 420.15137 199.5
[M+K]+ 441.08071 187.0
[M+H-H2O]+ 385.11481 186.2
[M+HCOO]- 447.11575 216.7
[M+CH3COO]- 461.13140 217.7
[M+Na-2H]- 423.09222 195.6
[M]+ 402.11700 191.5
[M]- 402.11810 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.