CID 105698

2,7-naphthalenedisulfonic acid, 5-((4-chloro-6-((3-((4-chloro-6-(1-methylethoxy)-1,3,5-triazin-2-yl)amino)-4-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-(2-(4-methyl-2-sulfophenyl)diazenyl)-, sodium salt (1:4)

Structural Information

Molecular Formula
C32H27Cl2N11O13S4
SMILES
CC1=CC(=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=N4)NC5=CC(=C(C=C5)S(=O)(=O)O)NC6=NC(=NC(=N6)C(C)C)Cl)Cl)O)S(=O)(=O)O
InChI
InChI=1S/C32H27Cl2N11O13S4/c1-13(2)27-38-28(33)40-31(39-27)36-19-11-16(5-7-21(19)60(50,51)52)35-30-41-29(34)42-32(43-30)37-20-12-17(59(47,48)49)9-15-10-23(62(56,57)58)25(26(46)24(15)20)45-44-18-6-4-14(3)8-22(18)61(53,54)55/h4-13,46H,1-3H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,36,38,39,40)(H2,35,37,41,42,43)
InChIKey
QFRBHWHIKMYLBT-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-[3-[(4-chloro-6-propan-2-yl-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

971.00494 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 972.01222 248.2
[M+Na]+ 993.99416 262.5
[M-H]- 969.99766 246.8
[M+NH4]+ 989.03876 253.4
[M+K]+ 1009.9681 243.1
[M+H-H2O]+ 954.00220 235.0
[M+HCOO]- 1016.0031 254.6
[M+CH3COO]- 1030.0188 257.5
[M+Na-2H]- 991.97961 263.2
[M]+ 971.00439 286.5
[M]- 971.00549 286.5
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.