CID 6285462

Nsc635541

Structural Information

Molecular Formula
C29H27N5O6
SMILES
CC1=C([N+](=O)C2=CC=CC=C2N1[O-])C(=O)C/C(=N/NC(=O)C3=CC=CC=C3O)/C(=O)NC4=CC=CC=C4C(C)C
InChI
InChI=1S/C29H27N5O6/c1-17(2)19-10-4-6-12-21(19)30-29(38)22(31-32-28(37)20-11-5-9-15-25(20)35)16-26(36)27-18(3)33(39)23-13-7-8-14-24(23)34(27)40/h4-15,17,35H,16H2,1-3H3,(H,30,38)(H,32,37)/b31-22-
InChIKey
BHNKDQSVLUEXQV-VAMRJTSQSA-N
Compound name
2-hydroxy-N-[(Z)-[4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-1,4-dioxo-1-(2-propan-2-ylanilino)butan-2-ylidene]amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.1961 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.20338 226.4
[M+Na]+ 564.18532 227.6
[M-H]- 540.18882 232.6
[M+NH4]+ 559.22992 226.1
[M+K]+ 580.15926 219.0
[M+H-H2O]+ 524.19336 218.2
[M+HCOO]- 586.19430 242.0
[M+CH3COO]- 600.20995 248.5
[M+Na-2H]- 562.17077 228.1
[M]+ 541.19555 224.9
[M]- 541.19665 224.9
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.