CID 44151442

96873-68-6

Structural Information

Molecular Formula
C62H44N20O24S5
SMILES
C1=CC(=CC(=C1)S(=O)(=O)C2=CC=CC(=C2)NC3=NC(=NC(=N3)[N+]4=CC=CC(=C4)C(=O)O)NC5=CC(=C(C=C5)S(=O)(=O)O)N=NC6C(=NN(C6=O)C7=CC=C(C=C7)S(=O)(=O)O)C(=O)O)NC8=NC(=NC(=N8)[N+]9=CC=CC(=C9)C(=O)O)NC1=CC(=C(C=C1)S(=O)(=O)O)N=NC1C(=NN(C1=O)C1=CC=C(C=C1)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C62H42N20O24S5/c83-51-47(49(55(89)90)77-81(51)37-13-17-39(18-14-37)108(95,96)97)75-73-43-27-35(11-21-45(43)110(101,102)103)65-59-67-57(69-61(71-59)79-23-3-5-31(29-79)53(85)86)63-33-7-1-9-41(25-33)107(93,94)42-10-2-8-34(26-42)64-58-68-60(72-62(70-58)80-24-4-6-32(30-80)54(87)88)66-36-12-22-46(111(104,105)106)44(28-36)74-76-48-50(56(91)92)78-82(52(48)84)38-15-19-40(20-16-38)109(98,99)100/h1-30,47-48H,(H10-2,63,64,65,66,67,68,69,70,71,72,85,86,87,88,89,90,91,92,95,96,97,98,99,100,101,102,103,104,105,106)/p+2
InChIKey
DTQOUKPJCONXFL-UHFFFAOYSA-P
Compound name
1-[4-[3-[[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-6-[3-[3-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]sulfonylanilino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1612.144 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1613.1513 277.3
[M+Na]+ 1635.1332 293.7
[M-H]- 1611.1367 279.6
[M+NH4]+ 1630.1778 284.5
[M+K]+ 1651.1072 276.9
[M+H-H2O]+ 1595.1413 266.1
[M+HCOO]- 1657.1422 284.4
[M+CH3COO]- 1671.1579 285.7
[M+Na-2H]- 1633.1187 295.8
[M]+ 1612.1435 327.9
[M]- 1612.1445 327.9
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.