CID 15955198

5-nitro-furan-3-carboxylic acid (5-methyl-2-{1-methyl-1-[methyl-(2-pyridin-2-yl-ethyl)-carbamoyl]-ethylamino}-4-oxo-4h-benzo[d][1,3]oxazin-6-yl)-amide

Structural Information

Molecular Formula
C26H26N6O7
SMILES
CC1=C(C=CC2=C1C(=O)OC(=N2)NC(C)(C)C(=O)N(C)CCC3=CC=CC=N3)NC(=O)C4=COC(=C4)[N+](=O)[O-]
InChI
InChI=1S/C26H26N6O7/c1-15-18(28-22(33)16-13-20(32(36)37)38-14-16)8-9-19-21(15)23(34)39-25(29-19)30-26(2,3)24(35)31(4)12-10-17-7-5-6-11-27-17/h5-9,11,13-14H,10,12H2,1-4H3,(H,28,33)(H,29,30)
InChIKey
JANUFOMNYGYBQU-UHFFFAOYSA-N
Compound name
N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-5-nitrofuran-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.1863 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.19358 226.2
[M+Na]+ 557.17552 228.9
[M-H]- 533.17902 237.7
[M+NH4]+ 552.22012 226.6
[M+K]+ 573.14946 225.0
[M+H-H2O]+ 517.18356 218.8
[M+HCOO]- 579.18450 246.4
[M+CH3COO]- 593.20015 251.5
[M+Na-2H]- 555.16097 233.4
[M]+ 534.18575 231.4
[M]- 534.18685 231.4
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.