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 287.7
[M+Na]+ 1237.0167 303.9
[M-H]- 1213.0202 290.5
[M+NH4]+ 1232.0613 294.1
[M+K]+ 1252.9907 283.8
[M+H-H2O]+ 1197.0248 275.3
[M+HCOO]- 1259.0257 294.3
[M+CH3COO]- 1273.0414 295.9
[M+Na-2H]- 1235.0022 298.9
[M]+ 1214.0270 326.1
[M]- 1214.0280 326.1
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