CID 135853920

2,7-naphthalenedisulfonic acid, 3-((4-((4-((4-chloro-6-((3-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-2,5-dimethylphenyl)azo)-2,5-disulfophenyl)azo)-4-hydroxy-5-(phenylamino)-, pentasodium salt

Structural Information

Molecular Formula
C39H31ClN10O16S5
SMILES
CC1=CC(=C(C=C1N=NC2=CC(=C(C=C2S(=O)(=O)O)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)NC5=CC=CC=C5)O)S(=O)(=O)O)C)NC6=NC(=NC(=N6)NC7=CC(=CC=C7)S(=O)(=O)O)Cl
InChI
InChI=1S/C39H31ClN10O16S5/c1-19-12-27(20(2)11-26(19)43-39-45-37(40)44-38(46-39)42-23-9-6-10-24(15-23)67(52,53)54)47-48-28-17-32(70(61,62)63)29(18-31(28)69(58,59)60)49-50-35-33(71(64,65)66)14-21-13-25(68(55,56)57)16-30(34(21)36(35)51)41-22-7-4-3-5-8-22/h3-18,41,51H,1-2H3,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,42,43,44,45,46)
InChIKey
ZSPBXIPMYUQZDP-UHFFFAOYSA-N
Compound name
5-anilino-3-[[4-[[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2,5-dimethylphenyl]diazenyl]-2,5-disulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1090.0211 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1091.0284 286.1
[M+Na]+ 1113.0103 301.9
[M-H]- 1089.0138 290.4
[M+NH4]+ 1108.0549 293.4
[M+K]+ 1128.9843 285.3
[M+H-H2O]+ 1073.0184 274.0
[M+HCOO]- 1135.0193 293.7
[M+CH3COO]- 1149.0350 295.5
[M+Na-2H]- 1110.9958 307.7
[M]+ 1090.0206 329.2
[M]- 1090.0216 329.2
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.