CID 112382

70209-93-7

Structural Information

Molecular Formula
C34H23ClN8O12S4
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC4=NC(=NC(=N4)Cl)NC5=C6C(=CC(=C5)S(=O)(=O)O)C=C(C(=C6O)N=NC7=CC=CC=C7C(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H23ClN8O12S4/c1-15-6-11-22-28(29(15)59(53,54)55)56-30(37-22)16-7-9-18(10-8-16)36-33-39-32(35)40-34(41-33)38-23-14-19(57(47,48)49)12-17-13-24(58(50,51)52)26(27(44)25(17)23)43-42-21-5-3-2-4-20(21)31(45)46/h2-14,44H,1H3,(H,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H2,36,38,39,40,41)
InChIKey
HDWJBELLJRPFGU-UHFFFAOYSA-N
Compound name
2-[[8-[[4-chloro-6-[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

898.0007 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.00798 249.1
[M+Na]+ 920.98992 258.4
[M+NH4]+ 916.03452 254.8
[M+K]+ 936.96386 256.9
[M-H]- 896.99342 250.1
[M+Na-2H]- 918.97537 272.4
[M]+ 898.00015 253.2
[M]- 898.00125 253.2
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.