CID 174487

72269-56-8

Structural Information

Molecular Formula
C20H21N3O14S4
SMILES
CN(C1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=C(C=C(C=C3)OC)S(=O)(=O)O)O)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C20H21N3O14S4/c1-23(38(25,26)8-7-37-41(33,34)35)13-4-3-12-9-18(40(30,31)32)19(20(24)15(12)10-13)22-21-16-6-5-14(36-2)11-17(16)39(27,28)29/h3-6,9-11,24H,7-8H2,1-2H3,(H,27,28,29)(H,30,31,32)(H,33,34,35)
InChIKey
GMXYXRBCRFRKJH-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]-6-[methyl(2-sulfooxyethylsulfonyl)amino]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

654.99066 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.99794 223.0
[M+Na]+ 677.97988 229.3
[M+NH4]+ 673.02448 226.1
[M+K]+ 693.95382 227.0
[M-H]- 653.98338 219.8
[M+Na-2H]- 675.96533 247.1
[M]+ 654.99011 224.1
[M]- 654.99121 224.1
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

patents stripe