CID 136170938

Ec 415-950-5

Structural Information

Molecular Formula
C30H25Br2ClN8O11S3
SMILES
CCN(C1=CC=CC=C1)C2=NC(=NC(=N2)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=C(C=CC(=C5)NC(=O)C(CBr)Br)S(=O)(=O)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C30H25Br2ClN8O11S3/c1-2-41(17-6-4-3-5-7-17)30-37-28(33)36-29(38-30)35-21-13-18(53(44,45)46)10-15-11-23(55(50,51)52)25(26(42)24(15)21)40-39-20-12-16(34-27(43)19(32)14-31)8-9-22(20)54(47,48)49/h3-13,19,42H,2,14H2,1H3,(H,34,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,35,36,37,38)
InChIKey
ZPZWTNZQSRTXAN-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-3-[[5-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

961.88605 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 962.89333 281.3
[M+Na]+ 984.87527 285.6
[M+NH4]+ 979.91987 284.2
[M+K]+ 1000.8492 284.1
[M-H]- 960.87877 281.2
[M+Na-2H]- 982.86072 295.0
[M]+ 961.88550 283.2
[M]- 961.88660 283.2
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

patents stripe