CID 9578720

Brn 1335821

Structural Information

Molecular Formula
C21H18N4O7
SMILES
C1=COC(=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N/N=C/C=C/C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C21H18N4O7/c26-15-7-5-14(6-8-15)13-17(23-21(28)18-4-2-12-31-18)20(27)24-22-11-1-3-16-9-10-19(32-16)25(29)30/h1-12,17,26H,13H2,(H,23,28)(H,24,27)/b3-1+,22-11+/t17-/m0/s1
InChIKey
SPLFTWBNGZLVSS-ALISMHNVSA-N
Compound name
N-[(2S)-3-(4-hydroxyphenyl)-1-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-1-oxopropan-2-yl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.11755 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.124826 203.6
[M+Na]+ 461.106768 204.8
[M-H]- 437.110274 214.8
[M+NH4]+ 456.151373 210.3
[M+K]+ 477.080708 200.1
[M+H-H2O]+ 421.114810 198.6
[M+HCOO]- 483.115751 229.8
[M+CH3COO]- 497.131401 224.9
[M+Na-2H]- 459.092216 207.2
[M]+ 438.11700142 205.2
[M]- 438.11809858 205.2
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.