CID 16131151

83137-16-0

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 272.8
[M+Na]+ 1287.0014 283.1
[M+NH4]+ 1282.0460 281.0
[M+K]+ 1302.9754 281.8
[M-H]- 1263.0049 277.8
[M+Na-2H]- 1284.9869 302.1
[M]+ 1264.0117 279.9
[M]- 1264.0127 279.9
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.