CID 5388393

Nsc635546

Structural Information

Molecular Formula
C31H31N5O6
SMILES
CC1=CC2=C(C=C1C)[N+](=O)C(=C(N2[O-])C)C(=O)C/C(=N\NC(=O)C3=CC=CC=C3O)/C(=O)NC4=CC=CC=C4C(C)C
InChI
InChI=1S/C31H31N5O6/c1-17(2)21-10-6-8-12-23(21)32-31(40)24(33-34-30(39)22-11-7-9-13-27(22)37)16-28(38)29-20(5)35(41)25-14-18(3)19(4)15-26(25)36(29)42/h6-15,17,37H,16H2,1-5H3,(H,32,40)(H,34,39)/b33-24+
InChIKey
QKDASCNIGLWEOY-IWBSIUBASA-N
Compound name
N-[(E)-[1,4-dioxo-1-(2-propan-2-ylanilino)-4-(3,6,7-trimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)butan-2-ylidene]amino]-2-hydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

569.2274 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.23468 237.0
[M+Na]+ 592.21662 239.0
[M-H]- 568.22012 243.5
[M+NH4]+ 587.26122 236.1
[M+K]+ 608.19056 230.3
[M+H-H2O]+ 552.22466 228.8
[M+HCOO]- 614.22560 251.7
[M+CH3COO]- 628.24125 256.9
[M+Na-2H]- 590.20207 236.2
[M]+ 569.22685 236.9
[M]- 569.22795 236.9
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.