CID 172715

71033-20-0

Structural Information

Molecular Formula
C31H29ClN8O11S3
SMILES
CCOCCOC1=NC(=NC(=N1)NC2=C3C(=C(C=C2)N=NC4=C(C=C(C(=C4)C)N=NC5=C(C=CC(=C5)S(=O)(=O)O)S(=O)(=O)O)C)C=CC=C3S(=O)(=O)O)Cl
InChI
InChI=1S/C31H29ClN8O11S3/c1-4-50-12-13-51-31-35-29(32)34-30(36-31)33-22-10-9-21(20-6-5-7-27(28(20)22)54(47,48)49)37-38-23-14-18(3)24(15-17(23)2)39-40-25-16-19(52(41,42)43)8-11-26(25)53(44,45)46/h5-11,14-16H,4,12-13H2,1-3H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,33,34,35,36)
InChIKey
GIUYVCAKEAFLEC-UHFFFAOYSA-N
Compound name
2-[[4-[[4-[[4-chloro-6-(2-ethoxyethoxy)-1,3,5-triazin-2-yl]amino]-5-sulfonaphthalen-1-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

820.0806 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.08788 240.9
[M+Na]+ 843.06982 248.2
[M+NH4]+ 838.11442 245.4
[M+K]+ 859.04376 245.8
[M-H]- 819.07332 239.9
[M+Na-2H]- 841.05527 264.7
[M]+ 820.08005 243.7
[M]- 820.08115 243.7
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.