CID 5478619

Nsc649806

Structural Information

Molecular Formula
C24H30N7O7
SMILES
C[N+](C)(C)CC(=O)N/N=C(\CC1=NC2=C(C=C(C=C2)[N+](=O)[O-])NC1O)/C(=O)NC3=C(C=C(C=C3)OC)OC
InChI
InChI=1S/C24H29N7O7/c1-31(2,3)13-22(32)29-28-20(24(34)26-17-9-7-15(37-4)11-21(17)38-5)12-19-23(33)27-18-10-14(30(35)36)6-8-16(18)25-19/h6-11,23,27,33H,12-13H2,1-5H3,(H-,26,29,32,34)/p+1
InChIKey
ROOBYMUBDLGLEI-UHFFFAOYSA-O
Compound name
[2-[(2E)-2-[1-(2,4-dimethoxyanilino)-3-(3-hydroxy-6-nitro-3,4-dihydroquinoxalin-2-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.22064 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.22792 214.0
[M+Na]+ 551.20986 213.2
[M-H]- 527.21336 218.4
[M+NH4]+ 546.25446 214.8
[M+K]+ 567.18380 202.4
[M+H-H2O]+ 511.21790 209.9
[M+HCOO]- 573.21884 231.1
[M+CH3COO]- 587.23449 243.2
[M+Na-2H]- 549.19531 223.8
[M]+ 528.22009 212.2
[M]- 528.22119 212.2
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.