CID 135409691

289632-60-6

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 243.9
[M+Na]+ 804.00167 251.1
[M+NH4]+ 799.04627 248.4
[M+K]+ 819.97561 248.8
[M-H]- 780.00517 242.8
[M+Na-2H]- 801.98712 269.4
[M]+ 781.01190 246.6
[M]- 781.01300 246.6
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