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 251.3
[M+Na]+ 843.06982 264.3
[M-H]- 819.07332 250.5
[M+NH4]+ 838.11442 256.3
[M+K]+ 859.04376 247.2
[M+H-H2O]+ 803.07786 236.6
[M+HCOO]- 865.07880 257.6
[M+CH3COO]- 879.09445 299.0
[M+Na-2H]- 841.05527 270.0
[M]+ 820.08005 287.2
[M]- 820.08115 287.2
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.