CID 133065571

Einecs 276-399-2

Structural Information

Molecular Formula
C60H39Cl3N16O21S7
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC4=C3C5=NC4N=C6C7=C(C=CC=C7S(=O)(=O)O)C(=NC8=NC(C9=C8C(=CC=C9)S(=O)(=O)O)N=C1C2=C(C=CC=C2S(=O)(=O)O)C(=N5)N1)N6)S(=O)(=O)O)C1=C(C=C(C=C1)C=CC1=C(C(=CC=C1)NC1=C(C(=NC(=N1)Cl)Cl)Cl)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C60H39Cl3N16O21S7/c1-25-47(59(80)79(77-25)35-21-18-26(23-41(35)106(95,96)97)17-19-27-7-2-12-33(48(27)107(98,99)100)64-58-46(61)49(62)65-60(63)74-58)76-75-34-24-28(20-22-36(34)102(83,84)85)78-101(81,82)37-13-3-8-29-42(37)54-66-50(29)68-55-44-31(10-5-15-39(44)104(89,90)91)52(70-55)72-57-45-32(11-6-16-40(45)105(92,93)94)53(73-57)71-56-43-30(51(67-54)69-56)9-4-14-38(43)103(86,87)88/h2-24,47,50,53,78H,1H3,(H,64,65,74)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)(H,66,67,69,71)(H,68,70,72,73)
InChIKey
ATUHJUFFUAJCLB-UHFFFAOYSA-N
Compound name
32-[[3-[[3-methyl-5-oxo-1-[2-sulfo-4-[2-[2-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]ethenyl]phenyl]-4H-pyrazol-4-yl]diazenyl]-4-sulfophenyl]sulfamoyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-2,4(9),5,7,10,12(39),13(18),14,16,20,22(27),23,25,28,30(37),31(36),32,34-octadecaene-5,14,23-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1647.9586 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1648.9659 302.7
[M+Na]+ 1670.9478 311.2
[M+NH4]+ 1665.9924 308.0
[M+K]+ 1686.9218 310.2
[M-H]- 1646.9513 307.2
[M+Na-2H]- 1668.9333 314.4
[M]+ 1647.9581 307.5
[M]- 1647.9591 307.5
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.