CID 136033634

80448-88-0

Structural Information

Molecular Formula
C41H28Cl2N10O16S4
SMILES
C1=CC=C(C=C1)NC2=NC(=NC(=N2)NC3=CC4=CC(=C(C(=C4C=C3)O)N=NC5=C(C(=CC(=C5)S(=O)(=O)O)Cl)O)S(=O)(=O)O)NC6=CC7=CC(=C(C(=C7C=C6)O)N=NC8=C(C(=CC(=C8)S(=O)(=O)O)Cl)O)S(=O)(=O)O
InChI
InChI=1S/C41H28Cl2N10O16S4/c42-27-14-23(70(58,59)60)16-29(37(27)56)50-52-33-31(72(64,65)66)12-18-10-21(6-8-25(18)35(33)54)45-40-47-39(44-20-4-2-1-3-5-20)48-41(49-40)46-22-7-9-26-19(11-22)13-32(73(67,68)69)34(36(26)55)53-51-30-17-24(71(61,62)63)15-28(43)38(30)57/h1-17,54-57H,(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H3,44,45,46,47,48,49)
InChIKey
CFNMJSSDLNZCHA-UHFFFAOYSA-N
Compound name
7-[[4-anilino-6-[[6-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1113.9945 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1115.0018 256.2
[M+Na]+ 1136.9837 265.3
[M+NH4]+ 1132.0283 263.2
[M+K]+ 1152.9577 264.8
[M-H]- 1112.9872 259.2
[M+Na-2H]- 1134.9692 284.9
[M]+ 1113.9940 261.7
[M]- 1113.9950 261.7
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.