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]+ 826.07808 249.1
[M+Na]+ 848.06002 259.5
[M-H]- 824.06352 248.6
[M+NH4]+ 843.10462 253.4
[M+K]+ 864.03396 244.7
[M+H-H2O]+ 808.06806 232.7
[M+HCOO]- 870.06900 254.6
[M+CH3COO]- 884.08465 257.8
[M+Na-2H]- 846.04547 270.2
[M]+ 825.07025 285.1
[M]- 825.07135 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.