CID 136144555

Cuprate(4-), (mu-((7,7'-((6-(phenylamino)-1,3,5-triazine-2,4-diyl)diimino)bis(4-(hydroxy-kappao)-3-((2-(hydroxy-kappao)-5-sulfophenyl)azo-kappan1)-2-naphthalenesulfonato))(8-)))di-, tetrasodium

Structural Information

Molecular Formula
C41H30N10O16S4
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)O)S(=O)(=O)O)NC6=CC7=CC(=C(C(=C7C=C6)O)N=NC8=C(C=CC(=C8)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C41H30N10O16S4/c52-31-12-8-25(68(56,57)58)18-29(31)48-50-35-33(70(62,63)64)16-20-14-23(6-10-27(20)37(35)54)43-40-45-39(42-22-4-2-1-3-5-22)46-41(47-40)44-24-7-11-28-21(15-24)17-34(71(65,66)67)36(38(28)55)51-49-30-19-26(69(59,60)61)9-13-32(30)53/h1-19,52-55H,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H3,42,43,44,45,46,47)
InChIKey
LALHWMWJNBLVIE-UHFFFAOYSA-N
Compound name
7-[[4-anilino-6-[[5-hydroxy-6-[(2-hydroxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1046.0724 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1047.0797 303.5
[M+Na]+ 1069.0616 318.4
[M-H]- 1045.0651 306.6
[M+NH4]+ 1064.1062 310.1
[M+K]+ 1085.0356 303.1
[M+H-H2O]+ 1029.0697 289.0
[M+HCOO]- 1091.0706 310.0
[M+CH3COO]- 1105.0863 311.5
[M+Na-2H]- 1067.0471 323.1
[M]+ 1046.0719 347.0
[M]- 1046.0729 347.0
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.