CID 25240879

72496-92-5

Structural Information

Molecular Formula
C40H28N10O15S3
SMILES
C1=CC2=C(C=CC(=C2C(=C1)S(=O)(=O)O)N=NC3=CC=C(C=C3)NC4=C(C=C(C=C4)[N+](=O)[O-])S(=O)(=O)O)N=NC5=C(C=C(C(=C5)N=NC6=CC=C(C=C6)NC7=C(C=C(C=C7)[N+](=O)[O-])S(=O)(=O)O)O)O
InChI
InChI=1S/C40H28N10O15S3/c51-35-21-36(52)34(20-33(35)47-44-25-10-6-23(7-11-25)42-31-15-13-27(50(55)56)19-39(31)68(63,64)65)48-45-29-16-17-32(40-28(29)2-1-3-37(40)66(57,58)59)46-43-24-8-4-22(5-9-24)41-30-14-12-26(49(53)54)18-38(30)67(60,61)62/h1-21,41-42,51-52H,(H,57,58,59)(H,60,61,62)(H,63,64,65)
InChIKey
WXAUKIULWFTVGW-UHFFFAOYSA-N
Compound name
5-[[2,4-dihydroxy-5-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]phenyl]diazenyl]-8-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

984.0898 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 985.09708 273.8
[M+Na]+ 1007.0790 286.4
[M-H]- 983.08252 283.2
[M+NH4]+ 1002.1236 283.7
[M+K]+ 1023.0530 278.3
[M+H-H2O]+ 967.08706 262.0
[M+HCOO]- 1029.0880 284.1
[M+CH3COO]- 1043.1037 286.2
[M+Na-2H]- 1005.0645 321.2
[M]+ 984.08925 339.7
[M]- 984.09035 339.7
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.