CID 82366

10116-15-1

Structural Information

Molecular Formula
C21H21N3O15S4
SMILES
CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=C(C=CC(=C3)S(=O)(=O)CCOS(=O)(=O)O)OC)S(=O)(=O)O
InChI
InChI=1S/C21H21N3O15S4/c1-11(25)22-16-10-14(41(29,30)31)7-12-8-18(42(32,33)34)20(21(26)19(12)16)24-23-15-9-13(3-4-17(15)38-2)40(27,28)6-5-39-43(35,36)37/h3-4,7-10,26H,5-6H2,1-2H3,(H,22,25)(H,29,30,31)(H,32,33,34)(H,35,36,37)
InChIKey
OHZBVTLENAKXOY-UHFFFAOYSA-N
Compound name
5-acetamido-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

682.98553 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.99281 223.9
[M+Na]+ 705.97475 230.3
[M+NH4]+ 701.01935 227.3
[M+K]+ 721.94869 228.3
[M-H]- 681.97825 220.9
[M+Na-2H]- 703.96020 248.9
[M]+ 682.98498 225.3
[M]- 682.98608 225.3
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.