CID 135853955

Einecs 279-681-3

Structural Information

Molecular Formula
C32H21N7O14S3
SMILES
C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C(=C(C(=C3)N=NC4=CC=C(C=C4)[N+](=O)[O-])O)N=NC5=C6C(=CC(=C5)S(=O)(=O)O)C=C(C=C6O)S(=O)(=O)O)O
InChI
InChI=1S/C32H21N7O14S3/c40-27-14-20(55(48,49)50)12-16-11-19(54(45,46)47)13-24(29(16)27)35-38-30-31(41)25(36-33-17-5-7-18(8-6-17)39(43)44)15-26(32(30)42)37-34-23-9-10-28(56(51,52)53)22-4-2-1-3-21(22)23/h1-15,40-42H,(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
ZRTYRYDIIMPOHN-UHFFFAOYSA-N
Compound name
4-[[2,6-dihydroxy-3-[(4-nitrophenyl)diazenyl]-5-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

823.0309 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.03818 261.9
[M+Na]+ 846.02012 275.0
[M-H]- 822.02362 268.2
[M+NH4]+ 841.06472 270.3
[M+K]+ 861.99406 264.4
[M+H-H2O]+ 806.02816 249.9
[M+HCOO]- 868.02910 271.2
[M+CH3COO]- 882.04475 273.9
[M+Na-2H]- 844.00557 296.7
[M]+ 823.03035 315.7
[M]- 823.03145 315.7
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.