CID 109578

68134-16-7

Structural Information

Molecular Formula
C20H19N3O14S4
SMILES
CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C20H19N3O14S4/c1-11(24)21-16-10-15(39(28,29)30)8-12-9-17(40(31,32)33)19(20(25)18(12)16)23-22-13-2-4-14(5-3-13)38(26,27)7-6-37-41(34,35)36/h2-5,8-10,25H,6-7H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33)(H,34,35,36)
InChIKey
QUCPKFUMCQOBHO-UHFFFAOYSA-N
Compound name
5-acetamido-4-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.975 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.98228 217.8
[M+Na]+ 675.96422 229.4
[M-H]- 651.96772 220.1
[M+NH4]+ 671.00882 223.3
[M+K]+ 691.93816 216.6
[M+H-H2O]+ 635.97226 206.7
[M+HCOO]- 697.97320 225.4
[M+CH3COO]- 711.98885 257.3
[M+Na-2H]- 673.94967 238.5
[M]+ 652.97445 247.3
[M]- 652.97555 247.3
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.