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 254.3
[M+Na]+ 920.98992 270.6
[M-H]- 896.99342 256.1
[M+NH4]+ 916.03452 261.4
[M+K]+ 936.96386 255.4
[M+H-H2O]+ 880.99796 240.9
[M+HCOO]- 942.99890 262.3
[M+CH3COO]- 957.01455 265.2
[M+Na-2H]- 918.97537 267.4
[M]+ 898.00015 297.9
[M]- 898.00125 297.9
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.