CID 136109196

73179-36-9

Structural Information

Molecular Formula
C39H32ClN9O26S8
SMILES
C1=CC(=CC=C1N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=N4)Cl)NC5=C6C(=CC(=C5)S(=O)(=O)O)C=C(C(=C6O)N=NC7=CC=C(C=C7)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C39H32ClN9O26S8/c40-37-43-38(41-27-17-25(78(56,57)58)13-19-15-29(80(62,63)64)33(35(50)31(19)27)48-46-21-1-5-23(6-2-21)76(52,53)11-9-74-82(68,69)70)45-39(44-37)42-28-18-26(79(59,60)61)14-20-16-30(81(65,66)67)34(36(51)32(20)28)49-47-22-3-7-24(8-4-22)77(54,55)12-10-75-83(71,72)73/h1-8,13-18,50-51H,9-12H2,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H2,41,42,43,44,45)
InChIKey
MHDNLLLEYJAYHN-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-[[8-hydroxy-3,6-disulfo-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1332.8912 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1333.8985 280.5
[M+Na]+ 1355.8804 294.7
[M-H]- 1331.8839 286.4
[M+NH4]+ 1350.9250 287.3
[M+K]+ 1371.8544 279.9
[M+H-H2O]+ 1315.8885 275.0
[M+HCOO]- 1377.8894 287.8
[M+CH3COO]- 1391.9051 289.3
[M+Na-2H]- 1353.8659 298.2
[M]+ 1332.8907 312.5
[M]- 1332.8917 312.5
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.