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 239.0
[M+Na]+ 783.00918 245.8
[M+NH4]+ 778.05378 244.0
[M+K]+ 798.98312 243.8
[M-H]- 759.01268 238.1
[M+Na-2H]- 780.99463 266.8
[M]+ 760.01941 242.2
[M]- 760.02051 242.2
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.