CID 44154100

72749-86-1

Structural Information

Molecular Formula
C34H20N12O18S2
SMILES
C1=CC(=CC=C1N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=C(C(=C(C(=C4)N=NC5=C(C(=CC(=C5)[N+](=O)[O-])[N+](=O)[O-])O)O)N=NC6=CC=C(C=C6)[N+](=O)[O-])O)O)[N+](=O)[O-]
InChI
InChI=1S/C34H20N12O18S2/c47-31-23(11-20(45(55)56)12-26(31)46(57)58)38-40-25-14-24(32(48)30(33(25)49)42-36-17-3-7-19(8-4-17)44(53)54)39-37-22-13-21(65(59,60)61)9-15-10-27(66(62,63)64)29(34(50)28(15)22)41-35-16-1-5-18(6-2-16)43(51)52/h1-14,47-50H,(H,59,60,61)(H,62,63,64)
InChIKey
CBLQLXHBYNTRQA-UHFFFAOYSA-N
Compound name
5-[[2,4-dihydroxy-5-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]-3-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

948.046 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.05328 247.6
[M+Na]+ 971.03522 255.1
[M-H]- 947.03872 257.9
[M+NH4]+ 966.07982 257.2
[M+K]+ 987.00916 252.4
[M+H-H2O]+ 931.04326 241.0
[M+HCOO]- 993.04420 258.1
[M+CH3COO]- 1007.0599 289.3
[M+Na-2H]- 969.02067 307.4
[M]+ 948.04545 316.7
[M]- 948.04655 316.7
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.