CID 168446130

1309578-34-4

Structural Information

Molecular Formula
C21H20N6O14S4
SMILES
C1=CC(=CC=C1C(=O)O)N=NC2=C(C(=CC(=C2N)S(=O)(=O)O)N=NC3=C(C=C(C=C3)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C21H20N6O14S4/c22-18-15(10-17(44(35,36)37)19(23)20(18)27-24-12-3-1-11(2-4-12)21(28)29)26-25-14-6-5-13(9-16(14)43(32,33)34)42(30,31)8-7-41-45(38,39)40/h1-6,9-10H,7-8,22-23H2,(H,28,29)(H,32,33,34)(H,35,36,37)(H,38,39,40)
InChIKey
HZWCBBNOIZDIME-UHFFFAOYSA-N
Compound name
4-[[2,6-diamino-3-sulfo-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

707.992 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.99928 227.0
[M+Na]+ 730.98122 233.8
[M+NH4]+ 726.02582 231.4
[M+K]+ 746.95516 230.2
[M-H]- 706.98472 224.9
[M+Na-2H]- 728.96667 253.2
[M]+ 707.99145 229.5
[M]- 707.99255 229.5
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.