CID 116777

Einecs 274-725-8

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 244.6
[M+Na]+ 695.05852 254.4
[M-H]- 671.06202 248.8
[M+NH4]+ 690.10312 251.6
[M+K]+ 711.03246 248.0
[M+H-H2O]+ 655.06656 230.4
[M+HCOO]- 717.06750 252.8
[M+CH3COO]- 731.08315 276.6
[M+Na-2H]- 693.04397 284.0
[M]+ 672.06875 295.2
[M]- 672.06985 295.2
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.