CID 6445220

Tc 17

Structural Information

Molecular Formula
C44H36N12O14S4
SMILES
C1=CC=C(C(=C1)NC2=NC(=NC(=N2)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)O)NC7=CC=CC=C7O)S(=O)(=O)O)S(=O)(=O)O)NC8=CC(=CC=C8)S(=O)(=O)O)O
InChI
InChI=1S/C44H36N12O14S4/c57-35-13-3-1-11-33(35)49-43-53-39(45-27-7-5-9-31(21-27)71(59,60)61)51-41(55-43)47-29-19-17-25(37(23-29)73(65,66)67)15-16-26-18-20-30(24-38(26)74(68,69)70)48-42-52-40(46-28-8-6-10-32(22-28)72(62,63)64)54-44(56-42)50-34-12-2-4-14-36(34)58/h1-24,57-58H,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H3,45,47,49,51,53,55)(H3,46,48,50,52,54,56)/b16-15+
InChIKey
HULLUZFKARNGHX-FOCLMDBBSA-N
Compound name
5-[[4-(2-hydroxyanilino)-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyanilino)-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

1084.1356 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1085.1429 295.2
[M+Na]+ 1107.1248 310.5
[M-H]- 1083.1283 295.2
[M+NH4]+ 1102.1694 300.8
[M+K]+ 1123.0988 292.2
[M+H-H2O]+ 1067.1329 278.0
[M+HCOO]- 1129.1338 300.8
[M+CH3COO]- 1143.1495 302.4
[M+Na-2H]- 1105.1103 309.1
[M]+ 1084.1351 337.6
[M]- 1084.1361 337.6
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