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]+ 439.12483 203.6
[M+Na]+ 461.10677 204.8
[M-H]- 437.11027 214.8
[M+NH4]+ 456.15137 210.3
[M+K]+ 477.08071 200.1
[M+H-H2O]+ 421.11481 198.6
[M+HCOO]- 483.11575 229.8
[M+CH3COO]- 497.13140 224.9
[M+Na-2H]- 459.09222 207.2
[M]+ 438.11700 205.2
[M]- 438.11810 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.