CID 16131151

Dtxsid60890404

Structural Information

Molecular Formula
C46H30Cl2N14O18S4
SMILES
C1=CC(=CC(=C1)NC2=NC(=NC(=N2)Cl)NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N=NC5=CC=C(C=C5)C(=O)O)O)NC6=NC(=NC(=N6)Cl)NC7=C(C8=C(C=C(C=C8C=C7S(=O)(=O)O)S(=O)(=O)O)N=NC9=CC=C(C=C9)C(=O)O)O
InChI
InChI=1S/C46H30Cl2N14O18S4/c47-41-53-43(57-45(55-41)51-35-31(83(75,76)77)14-21-12-27(81(69,70)71)17-29(33(21)37(35)63)61-59-23-8-4-19(5-9-23)39(65)66)49-25-2-1-3-26(16-25)50-44-54-42(48)56-46(58-44)52-36-32(84(78,79)80)15-22-13-28(82(72,73)74)18-30(34(22)38(36)64)62-60-24-10-6-20(7-11-24)40(67)68/h1-18,63-64H,(H,65,66)(H,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H2,49,51,53,55,57)(H2,50,52,54,56,58)
InChIKey
UJYBFEICKDWPOF-UHFFFAOYSA-N
Compound name
4-[[7-[[4-[3-[[4-[[8-[(4-carboxyphenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]-8-hydroxy-3,6-disulfonaphthalen-1-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1264.0122 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1265.0195 288.4
[M+Na]+ 1287.0014 302.5
[M-H]- 1263.0049 291.0
[M+NH4]+ 1282.0460 294.5
[M+K]+ 1302.9754 285.4
[M+H-H2O]+ 1247.0095 274.5
[M+HCOO]- 1309.0104 294.5
[M+CH3COO]- 1323.0261 296.1
[M+Na-2H]- 1284.9869 309.4
[M]+ 1264.0117 330.3
[M]- 1264.0127 330.3
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.