CID 166292

72639-29-3

Structural Information

Molecular Formula
C29H17Cl2N5O13S4
SMILES
C1=CC2=C(C=CC(=C2C(=C1)S(=O)(=O)O)NC(=O)C3=CC4=C(C=C3)N=C(C(=N4)Cl)Cl)N=NC5=CC6=C(C=C(C=C6S(=O)(=O)O)S(=O)(=O)O)C(=C5)S(=O)(=O)O
InChI
InChI=1S/C29H17Cl2N5O13S4/c30-27-28(31)33-22-8-13(4-5-20(22)32-27)29(37)34-21-7-6-19(16-2-1-3-23(26(16)21)51(41,42)43)36-35-14-9-17-18(24(10-14)52(44,45)46)11-15(50(38,39)40)12-25(17)53(47,48)49/h1-12H,(H,34,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)
InChIKey
MJITWUVNFADRRM-UHFFFAOYSA-N
Compound name
7-[[4-[(2,3-dichloroquinoxaline-6-carbonyl)amino]-5-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

840.90826 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.91554 224.6
[M+Na]+ 863.89748 239.5
[M-H]- 839.90098 227.3
[M+NH4]+ 858.94208 231.4
[M+K]+ 879.87142 223.0
[M+H-H2O]+ 823.90552 213.7
[M+HCOO]- 885.90646 233.3
[M+CH3COO]- 899.92211 237.0
[M+Na-2H]- 861.88293 242.9
[M]+ 840.90771 263.2
[M]- 840.90881 263.2
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

patents stripe