CID 133065571

72152-45-5

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 259.3
[M+Na]+ 1670.9478 276.8
[M-H]- 1646.9513 260.8
[M+NH4]+ 1665.9924 265.9
[M+K]+ 1686.9218 263.1
[M+H-H2O]+ 1630.9559 253.2
[M+HCOO]- 1692.9568 266.6
[M+CH3COO]- 1706.9725 268.2
[M+Na-2H]- 1668.9333 261.3
[M]+ 1647.9581 292.8
[M]- 1647.9591 292.8
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.