CID 165360373

130201-51-3

Structural Information

Molecular Formula
C29H28ClN9O12S3
SMILES
C=CS(=O)(=O)CCOCCNC1=NC(=NC(=N1)Cl)NC2=C(C(=CC(=C2)S(=O)(=O)O)N=NC(C3=CC=CC=C3)N=NC4=C(C=CC(=C4)S(=O)(=O)O)C(=O)O)O
InChI
InChI=1S/C29H28ClN9O12S3/c1-2-52(43,44)13-12-51-11-10-31-28-33-27(30)34-29(35-28)32-22-15-19(54(48,49)50)16-23(24(22)40)37-39-25(17-6-4-3-5-7-17)38-36-21-14-18(53(45,46)47)8-9-20(21)26(41)42/h2-9,14-16,25,40H,1,10-13H2,(H,41,42)(H,45,46,47)(H,48,49,50)(H2,31,32,33,34,35)
InChIKey
JRDJWMIVMZVZRS-UHFFFAOYSA-N
Compound name
2-[[[[3-[[4-chloro-6-[2-(2-ethenylsulfonylethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-4-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

825.0708 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.078076 249.1
[M+Na]+ 848.060018 259.5
[M-H]- 824.063524 248.6
[M+NH4]+ 843.104623 253.4
[M+K]+ 864.033958 244.7
[M+H-H2O]+ 808.068060 232.7
[M+HCOO]- 870.069001 254.6
[M+CH3COO]- 884.084651 257.8
[M+Na-2H]- 846.045466 270.2
[M]+ 825.07025142 285.1
[M]- 825.07134858 285.1
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.