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 250.3
[M+Na]+ 846.02012 257.6
[M+NH4]+ 841.06472 255.9
[M+K]+ 861.99406 255.5
[M-H]- 822.02362 250.6
[M+Na-2H]- 844.00557 278.7
[M]+ 823.03035 254.3
[M]- 823.03145 254.3
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

No patent data available for this compound.