CID 135853718

Einecs 278-876-0

Structural Information

Molecular Formula
C30H22N8O12S2
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O)N=NC3=C(C(=C(C=C3)O)N=NC4=CC=C(C=C4)NC5=C(C=C(C=C5)[N+](=O)[O-])S(=O)(=O)O)O
InChI
InChI=1S/C30H22N8O12S2/c39-26-14-13-25(35-33-19-5-1-17(2-6-19)31-23-11-9-21(37(41)42)15-27(23)51(45,46)47)30(40)29(26)36-34-20-7-3-18(4-8-20)32-24-12-10-22(38(43)44)16-28(24)52(48,49)50/h1-16,31-32,39-40H,(H,45,46,47)(H,48,49,50)
InChIKey
PRTJMBOYQRLTOD-UHFFFAOYSA-N
Compound name
2-[4-[[2,4-dihydroxy-3-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]phenyl]diazenyl]anilino]-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

750.07983 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.08711 244.8
[M+Na]+ 773.06905 255.8
[M-H]- 749.07255 251.8
[M+NH4]+ 768.11365 253.7
[M+K]+ 789.04299 248.8
[M+H-H2O]+ 733.07709 232.1
[M+HCOO]- 795.07803 254.8
[M+CH3COO]- 809.09368 276.6
[M+Na-2H]- 771.05450 291.0
[M]+ 750.07928 307.2
[M]- 750.08038 307.2
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.