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
1
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 320.8
[M+Na]+ 1635.1332 331.6
[M+NH4]+ 1630.1778 329.2
[M+K]+ 1651.1072 328.0
[M-H]- 1611.1367 327.5
[M+Na-2H]- 1633.1187 343.9
[M]+ 1612.1435 328.8
[M]- 1612.1445 328.8
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.