CID 135409691

Dtxsid801014880

Structural Information

Molecular Formula
C28H23N5O14S4
SMILES
C1=CC(=CC2=C(C(=C(C=C21)S(=O)(=O)O)N=NC3=C(C=C(C=C3)N=NC4=CC5=C(C=C(C=C5C=C4)S(=O)(=O)O)S(=O)(=O)O)O)O)NCCS(=O)(=O)O
InChI
InChI=1S/C28H23N5O14S4/c34-24-13-19(31-30-18-4-2-15-9-20(49(39,40)41)14-25(21(15)12-18)50(42,43)44)5-6-23(24)32-33-27-26(51(45,46)47)10-16-1-3-17(11-22(16)28(27)35)29-7-8-48(36,37)38/h1-6,9-14,29,34-35H,7-8H2,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)
InChIKey
HLHYEQRQMZLGDY-UHFFFAOYSA-N
Compound name
7-[[3-hydroxy-4-[[1-hydroxy-3-sulfo-7-(2-sulfoethylamino)naphthalen-2-yl]diazenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

781.01245 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 782.01973 258.2
[M+Na]+ 804.00167 271.8
[M-H]- 780.00517 261.9
[M+NH4]+ 799.04627 264.9
[M+K]+ 819.97561 259.3
[M+H-H2O]+ 764.00971 246.3
[M+HCOO]- 826.01065 266.0
[M+CH3COO]- 840.02630 268.9
[M+Na-2H]- 801.98712 280.2
[M]+ 781.01190 296.1
[M]- 781.01300 296.1
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