CID 6334800

Nsc630334

Structural Information

Molecular Formula
C27H32ClN6O6
SMILES
CC1=CC2=C(C=C1OC)[N+](=O)C(=C(N2[O-])C)C(=O)C/C(=N\NC(=O)C[N+](C)(C)C)/C(=O)NC3=C(C(=CC=C3)Cl)C
InChI
InChI=1S/C27H31ClN6O6/c1-15-11-21-22(13-24(15)40-7)33(39)26(17(3)32(21)38)23(35)12-20(30-31-25(36)14-34(4,5)6)27(37)29-19-10-8-9-18(28)16(19)2/h8-11,13H,12,14H2,1-7H3,(H-,29,31,36,37)/p+1
InChIKey
GENVKQSNRRBYBX-UHFFFAOYSA-O
Compound name
[2-[(2E)-2-[1-(3-chloro-2-methylanilino)-4-(7-methoxy-3,6-dimethyl-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

571.2072 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.21448 235.1
[M+Na]+ 594.19642 238.6
[M-H]- 570.19992 241.3
[M+NH4]+ 589.24102 237.0
[M+K]+ 610.17036 225.4
[M+H-H2O]+ 554.20446 232.0
[M+HCOO]- 616.20540 248.4
[M+CH3COO]- 630.22105 252.3
[M+Na-2H]- 592.18187 240.1
[M]+ 571.20665 239.6
[M]- 571.20775 239.6
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.