CID 162457

Dtxsid10889626

Structural Information

Molecular Formula
C44H34N10O20S6
SMILES
C1=CC=C(C=C1)OC2=NC(=NC(=N2)NC3=C(C=CC(=C3)S(=O)(=O)O)S(=O)(=O)O)NC4=CC(=C(C=C4)C=CC5=C(C=C(C=C5)NC6=NC(=NC(=N6)OC7=CC=CC=C7)NC8=C(C=CC(=C8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C44H34N10O20S6/c55-75(56,57)31-17-19-35(77(61,62)63)33(23-31)47-41-49-39(51-43(53-41)73-29-7-3-1-4-8-29)45-27-15-13-25(37(21-27)79(67,68)69)11-12-26-14-16-28(22-38(26)80(70,71)72)46-40-50-42(54-44(52-40)74-30-9-5-2-6-10-30)48-34-24-32(76(58,59)60)18-20-36(34)78(64,65)66/h1-24H,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,45,47,49,51,53)(H2,46,48,50,52,54)
InChIKey
OGKPHGARQHAKME-UHFFFAOYSA-N
Compound name
2-[[4-[4-[2-[4-[[4-(2,5-disulfoanilino)-6-phenoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-phenoxy-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

1214.0275 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1215.0348 292.6
[M+Na]+ 1237.0167 301.7
[M+NH4]+ 1232.0613 298.5
[M+K]+ 1252.9907 299.5
[M-H]- 1213.0202 295.2
[M+Na-2H]- 1235.0022 317.5
[M]+ 1214.0270 297.6
[M]- 1214.0280 297.6
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