CID 142842060

Dtxsid101021800

Structural Information

Molecular Formula
C26H21N5O14S5
SMILES
C=CS(=O)(=O)C1=CC=C(C=C1)N=NC2=C(C=C3C=C(C(=C(C3=C2N)O)N=NC4=C(C=C(C=C4)S(=O)(=O)C=C)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C26H21N5O14S5/c1-3-46(33,34)16-7-5-15(6-8-16)28-30-24-20(49(40,41)42)11-14-12-21(50(43,44)45)25(26(32)22(14)23(24)27)31-29-18-10-9-17(47(35,36)4-2)13-19(18)48(37,38)39/h3-13,32H,1-2,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)
InChIKey
DAWGPJXFBVXFMT-UHFFFAOYSA-N
Compound name
4-amino-3-[(4-ethenylsulfonylphenyl)diazenyl]-6-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

786.9689 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.97618 237.5
[M+Na]+ 809.95812 244.5
[M+NH4]+ 805.00272 241.7
[M+K]+ 825.93206 242.3
[M-H]- 785.96162 236.1
[M+Na-2H]- 807.94357 263.8
[M]+ 786.96835 240.0
[M]- 786.96945 240.0
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.