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 265.3
[M+Na]+ 1113.0103 274.2
[M+NH4]+ 1108.0549 271.7
[M+K]+ 1128.9843 272.4
[M-H]- 1089.0138 267.4
[M+Na-2H]- 1110.9958 293.4
[M]+ 1090.0206 270.4
[M]- 1090.0216 270.4
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.