CID 175100

72639-31-7

Structural Information

Molecular Formula
C29H17Cl2N5O14S4
SMILES
C1=CC2=C(C=CC(=C2S(=O)(=O)O)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)NC(=O)C5=CC6=C(C=C5)N=C(C(=N6)Cl)Cl)O)C(=C1)S(=O)(=O)O
InChI
InChI=1S/C29H17Cl2N5O14S4/c30-27-28(31)33-19-9-12(4-6-17(19)32-27)29(38)34-20-11-14(51(39,40)41)8-13-10-22(53(45,46)47)24(25(37)23(13)20)36-35-18-7-5-15-16(26(18)54(48,49)50)2-1-3-21(15)52(42,43)44/h1-11,37H,(H,34,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKey
QSLLZJZWKWZFDY-UHFFFAOYSA-N
Compound name
5-[(2,3-dichloroquinoxaline-6-carbonyl)amino]-3-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

856.9032 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.91048 227.1
[M+Na]+ 879.89242 241.9
[M-H]- 855.89592 229.9
[M+NH4]+ 874.93702 234.0
[M+K]+ 895.86636 225.6
[M+H-H2O]+ 839.90046 216.6
[M+HCOO]- 901.90140 235.8
[M+CH3COO]- 915.91705 239.4
[M+Na-2H]- 877.87787 245.8
[M]+ 856.90265 265.1
[M]- 856.90375 265.1
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.