CID 16131257

70900-42-4

Structural Information

Molecular Formula
C51H36Cl2N20O25S6
SMILES
C1=CC(=CC=C1N2C(=O)C(C(=N2)C(=O)O)N=NC3=C(C=CC(=C3)NC4=NC(=NC(=N4)Cl)NC5=CC(=C(C=C5)NC(=O)NC6=C(C=C(C=C6)NC7=NC(=NC(=N7)NC8=CC(=C(C=C8)S(=O)(=O)O)N=NC9C(=NN(C9=O)C1=CC=C(C=C1)S(=O)(=O)O)C(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C51H36Cl2N20O25S6/c52-45-60-47(54-21-3-15-33(101(87,88)89)31(17-21)66-68-37-39(43(76)77)70-72(41(37)74)25-5-9-27(10-6-25)99(81,82)83)64-49(62-45)56-23-1-13-29(35(19-23)103(93,94)95)58-51(80)59-30-14-2-24(20-36(30)104(96,97)98)57-50-63-46(53)61-48(65-50)55-22-4-16-34(102(90,91)92)32(18-22)67-69-38-40(44(78)79)71-73(42(38)75)26-7-11-28(12-8-26)100(84,85)86/h1-20,37-38H,(H,76,77)(H,78,79)(H2,58,59,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H2,54,56,60,62,64)(H2,55,57,61,63,65)
InChIKey
XOLWOJHZECXIFH-UHFFFAOYSA-N
Compound name
4-[[5-[[4-[4-[[4-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]carbamoylamino]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1589.9862 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1590.9935 294.1
[M+Na]+ 1612.9754 304.4
[M+NH4]+ 1608.0200 302.2
[M+K]+ 1628.9494 301.5
[M-H]- 1588.9789 299.8
[M+Na-2H]- 1610.9609 318.2
[M]+ 1589.9857 301.4
[M]- 1589.9867 301.4
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.