CID 135570860

83137-14-8

Structural Information

Molecular Formula
C29H26ClN9O18S5
SMILES
CCOCCOC1=NC(=NC(=N1)NC2=CC(=C(C=C2)S(=O)(=O)O)N=NC3=C(C4=C(C(=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N=NC5=C(C=CC(=C5)S(=O)(=O)O)S(=O)(=O)O)N)O)Cl
InChI
InChI=1S/C29H26ClN9O18S5/c1-2-56-7-8-57-29-34-27(30)33-28(35-29)32-14-3-5-18(59(44,45)46)16(11-14)36-39-25-21(62(53,54)55)10-13-9-20(61(50,51)52)24(23(31)22(13)26(25)40)38-37-17-12-15(58(41,42)43)4-6-19(17)60(47,48)49/h3-6,9-12,40H,2,7-8,31H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,32,33,34,35)
InChIKey
ADAOGOICTXLZQC-UHFFFAOYSA-N
Compound name
5-amino-3-[[5-[[4-chloro-6-(2-ethoxyethoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-6-[(2,5-disulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

982.9688 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 983.97608 262.0
[M+Na]+ 1005.9580 275.3
[M-H]- 981.96152 264.0
[M+NH4]+ 1001.0026 267.8
[M+K]+ 1021.9320 259.8
[M+H-H2O]+ 965.96606 251.5
[M+HCOO]- 1027.9670 268.7
[M+CH3COO]- 1041.9827 271.3
[M+Na-2H]- 1003.9435 281.4
[M]+ 982.96825 296.5
[M]- 982.96935 296.5
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.