CID 136086350

114820-71-2

Structural Information

Molecular Formula
C28H20N6O14S3
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O)N=NC3=CC(=C(C=C3O)O)N=NC4=C5C(=CC(=C4)S(=O)(=O)O)C=C(C=C5O)S(=O)(=O)O
InChI
InChI=1S/C28H20N6O14S3/c35-24-13-25(36)22(32-33-23-10-18(49(40,41)42)7-14-8-19(50(43,44)45)11-26(37)28(14)23)12-21(24)31-30-16-3-1-15(2-4-16)29-20-6-5-17(34(38)39)9-27(20)51(46,47)48/h1-13,29,35-37H,(H,40,41,42)(H,43,44,45)(H,46,47,48)
InChIKey
CPJWVTMABOXATG-UHFFFAOYSA-N
Compound name
4-[[2,4-dihydroxy-5-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

760.01996 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.02724 249.5
[M+Na]+ 783.00918 261.9
[M-H]- 759.01268 254.9
[M+NH4]+ 778.05378 257.3
[M+K]+ 798.98312 251.8
[M+H-H2O]+ 743.01722 237.3
[M+HCOO]- 805.01816 258.5
[M+CH3COO]- 819.03381 279.3
[M+Na-2H]- 780.99463 283.7
[M]+ 760.01941 299.0
[M]- 760.02051 299.0
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.