CID 44145111

72765-45-8

Structural Information

Molecular Formula
C34H19N13O21S2
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=C(C(=CC(=C6)[N+](=O)[O-])[N+](=O)[O-])O)O)O)[N+](=O)[O-]
InChI
InChI=1S/C34H19N13O21S2/c48-30-20(7-16(44(55)56)9-24(30)46(59)60)37-39-23-12-22(32(50)29(33(23)51)42-40-21-8-17(45(57)58)10-25(31(21)49)47(61)62)38-36-19-11-18(69(63,64)65)5-13-6-26(70(66,67)68)28(34(52)27(13)19)41-35-14-1-3-15(4-2-14)43(53)54/h1-12,48-52H,(H,63,64,65)(H,66,67,68)
InChIKey
SRENXSJJPOVOLP-UHFFFAOYSA-N
Compound name
5-[[2,4-dihydroxy-3,5-bis[(2-hydroxy-3,5-dinitrophenyl)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

1009.026 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1010.0333 246.0
[M+Na]+ 1032.0152 251.8
[M-H]- 1008.0187 256.7
[M+NH4]+ 1027.0598 255.1
[M+K]+ 1047.9892 250.9
[M+H-H2O]+ 992.02326 241.8
[M+HCOO]- 1054.0242 256.1
[M+CH3COO]- 1068.0399 282.7
[M+Na-2H]- 1030.0007 306.9
[M]+ 1009.0255 311.1
[M]- 1009.0265 311.1
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.