CID 136160585

67827-85-4

Structural Information

Molecular Formula
C35H24ClN9O21S6
SMILES
C1=CC(=CC(=C1)S(=O)(=O)O)NC2=NC(=NC(=N2)Cl)NC3=CC(=C(C=C3)N=NC4=C(C=C5C(=C4O)C=CC(=C5N=NC6=CC(=C7C=C(C=C(C7=C6O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C35H24ClN9O21S6/c36-33-39-34(37-14-2-1-3-16(8-14)67(49,50)51)41-35(40-33)38-15-4-6-21(25(9-15)70(58,59)60)42-45-30-27(72(64,65)66)12-19-18(31(30)47)5-7-23(46)29(19)44-43-22-13-24(69(55,56)57)20-10-17(68(52,53)54)11-26(71(61,62)63)28(20)32(22)48/h1-13,46-48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,37,38,39,40,41)
InChIKey
BWXTYROVTQSHIQ-UHFFFAOYSA-N
Compound name
7-[[6-[[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-2,5-dihydroxy-7-sulfonaphthalen-1-yl]diazenyl]-8-hydroxynaphthalene-1,3,5-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1132.9099 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1133.9172 280.6
[M+Na]+ 1155.8991 295.9
[M-H]- 1131.9026 285.5
[M+NH4]+ 1150.9437 287.8
[M+K]+ 1171.8731 280.0
[M+H-H2O]+ 1115.9072 271.9
[M+HCOO]- 1177.9081 288.2
[M+CH3COO]- 1191.9238 290.0
[M+Na-2H]- 1153.8846 299.4
[M]+ 1132.9094 318.3
[M]- 1132.9104 318.3
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.