CID 136443980

3-[2-(4-amino-2-sulfophenyl)diazenyl]-4,5-dihydroxy-6-[2-(4-nitro-2-sulfophenyl)diazenyl]-2,7-naphthalenedisulfonic acid

Structural Information

Molecular Formula
C22H16N6O16S4
SMILES
C1=CC(=C(C=C1N)S(=O)(=O)O)N=NC2=C(C=C3C=C(C(=C(C3=C2O)O)N=NC4=C(C=C(C=C4)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C22H16N6O16S4/c23-10-1-3-12(14(7-10)45(33,34)35)24-26-19-16(47(39,40)41)5-9-6-17(48(42,43)44)20(22(30)18(9)21(19)29)27-25-13-4-2-11(28(31)32)8-15(13)46(36,37)38/h1-8,29-30H,23H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)
InChIKey
VOEUDZDMPUUFHO-UHFFFAOYSA-N
Compound name
3-[(4-amino-2-sulfophenyl)diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

747.95056 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.95784 236.6
[M+Na]+ 770.93978 248.7
[M-H]- 746.94328 242.0
[M+NH4]+ 765.98438 244.3
[M+K]+ 786.91372 238.7
[M+H-H2O]+ 730.94782 227.3
[M+HCOO]- 792.94876 245.7
[M+CH3COO]- 806.96441 272.3
[M+Na-2H]- 768.92523 269.7
[M]+ 747.95001 282.6
[M]- 747.95111 282.6
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

patents stripe