CID 5388314

Nsc634674

Structural Information

Molecular Formula
C27H33N6O6
SMILES
CC1=C(C(=CC=C1)NC(=O)/C(=N/NC(=O)C[N+](C)(C)C)/CC(=O)C2=C(N(C3=C([N+]2=O)C=C(C=C3)OC)[O-])C)C
InChI
InChI=1S/C27H32N6O6/c1-16-9-8-10-20(17(16)2)28-27(36)21(29-30-25(35)15-33(4,5)6)14-24(34)26-18(3)31(37)22-12-11-19(39-7)13-23(22)32(26)38/h8-13H,14-15H2,1-7H3,(H-,28,30,35,36)/p+1
InChIKey
IFRUVDCHBULDJM-UHFFFAOYSA-O
Compound name
[2-[(2E)-2-[1-(2,3-dimethylanilino)-4-(7-methoxy-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-1,4-dioxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.24615 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.25343 227.2
[M+Na]+ 560.23537 229.7
[M-H]- 536.23887 233.5
[M+NH4]+ 555.27997 229.3
[M+K]+ 576.20931 217.2
[M+H-H2O]+ 520.24341 223.0
[M+HCOO]- 582.24435 244.8
[M+CH3COO]- 596.26000 247.9
[M+Na-2H]- 558.22082 233.5
[M]+ 537.24560 228.8
[M]- 537.24670 228.8
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.