CID 136607024

Dtxsid401361124

Structural Information

Molecular Formula
C29H25N5O14S4
SMILES
COC1=C(C=CC(=C1)N=NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)O)S(=O)(=O)O)N=NC4=C(C=C5C=CC(=CC5=C4O)NCCS(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C29H25N5O14S4/c1-48-25-14-20(32-31-19-5-3-16-10-21(50(39,40)41)15-26(22(16)13-19)51(42,43)44)6-7-24(25)33-34-28-27(52(45,46)47)11-17-2-4-18(12-23(17)29(28)35)30-8-9-49(36,37)38/h2-7,10-15,30,35H,8-9H2,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)
InChIKey
DRBSWNJNAWHERA-UHFFFAOYSA-N
Compound name
7-[[4-[[1-hydroxy-3-sulfo-7-(2-sulfoethylamino)naphthalen-2-yl]diazenyl]-3-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

795.0281 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.03538 260.2
[M+Na]+ 818.01732 273.9
[M-H]- 794.02082 264.0
[M+NH4]+ 813.06192 267.0
[M+K]+ 833.99126 260.8
[M+H-H2O]+ 778.02536 248.3
[M+HCOO]- 840.02630 268.0
[M+CH3COO]- 854.04195 270.9
[M+Na-2H]- 816.00277 282.3
[M]+ 795.02755 298.3
[M]- 795.02865 298.3
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

patents stripe