CID 44144931

80301-66-2

Structural Information

Molecular Formula
C43H36Cl2N14O8S2
SMILES
CC1=C(C(=CC=C1)Cl)N2C(=O)C(C(=N2)C)N=NC3=C(C=CC(=C3)NC4=NC(=NC(=N4)NC5=CC=CC=C5)NC6=CC(=C(C=C6)S(=O)(=O)O)N=NC7C(=NN(C7=O)C8=C(C=CC=C8Cl)C)C)S(=O)(=O)O
InChI
InChI=1S/C43H36Cl2N14O8S2/c1-22-10-8-14-29(44)37(22)58-39(60)35(24(3)56-58)54-52-31-20-27(16-18-33(31)68(62,63)64)47-42-49-41(46-26-12-6-5-7-13-26)50-43(51-42)48-28-17-19-34(69(65,66)67)32(21-28)53-55-36-25(4)57-59(40(36)61)38-23(2)11-9-15-30(38)45/h5-21,35-36H,1-4H3,(H,62,63,64)(H,65,66,67)(H3,46,47,48,49,50,51)
InChIKey
BEVQMAXFWAIMFB-UHFFFAOYSA-N
Compound name
4-[[4-anilino-6-[3-[[1-(2-chloro-6-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-[[1-(2-chloro-6-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1010.1659 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1011.1732 258.0
[M+Na]+ 1033.1551 273.1
[M-H]- 1009.1586 256.3
[M+NH4]+ 1028.1997 263.5
[M+K]+ 1049.1291 258.8
[M+H-H2O]+ 993.16316 240.4
[M+HCOO]- 1055.1641 264.2
[M+CH3COO]- 1069.1798 266.9
[M+Na-2H]- 1031.1406 272.1
[M]+ 1010.1654 299.4
[M]- 1010.1664 299.4
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.