CID 116777

70660-45-6

Structural Information

Molecular Formula
C25H20N8O11S2
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O)N=NC3=CC(=C(C=C3N)N)N=NC4=CC(=CC(=C4O)C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C25H20N8O11S2/c26-17-10-18(27)21(31-32-22-9-15(45(39,40)41)8-16(24(22)34)25(35)36)11-20(17)30-29-13-3-1-12(2-4-13)28-19-6-5-14(33(37)38)7-23(19)46(42,43)44/h1-11,28,34H,26-27H2,(H,35,36)(H,39,40,41)(H,42,43,44)
InChIKey
BGGDFJOSVFIDAM-UHFFFAOYSA-N
Compound name
3-[[2,4-diamino-5-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]phenyl]diazenyl]-2-hydroxy-5-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

672.0693 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.07658 231.0
[M+Na]+ 695.05852 237.0
[M+NH4]+ 690.10312 236.1
[M+K]+ 711.03246 233.1
[M-H]- 671.06202 229.6
[M+Na-2H]- 693.04397 257.3
[M]+ 672.06875 234.2
[M]- 672.06985 234.2
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.