CID 91666484

71002-17-0

Structural Information

Molecular Formula
C35H26Cl2N14O15S4
SMILES
CC1=C(C=C(C=C1N2C(=O)C(C(=N2)C(=O)O)N=NC3=C(C=C(C=C3)NC4=NC(=NC(=N4)Cl)NC5=CC=CC=C5S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC6=NC(=NC(=N6)NC7=CC=CC=C7S(=O)(=O)O)Cl
InChI
InChI=1S/C35H26Cl2N14O15S4/c1-15-21(41-35-45-31(37)44-34(47-35)40-19-7-3-5-9-24(19)69(61,62)63)13-17(67(55,56)57)14-22(15)51-28(52)26(27(50-51)29(53)54)49-48-20-11-10-16(12-25(20)70(64,65)66)38-32-42-30(36)43-33(46-32)39-18-6-2-4-8-23(18)68(58,59)60/h2-14,26H,1H3,(H,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,38,39,42,43,46)(H2,40,41,44,45,47)
InChIKey
CXLOACPEDIQTNJ-UHFFFAOYSA-N
Compound name
1-[3-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methyl-5-sulfophenyl]-4-[[4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-oxo-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1079.9962 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1081.0035 250.9
[M+Na]+ 1102.9854 261.2
[M+NH4]+ 1098.0300 258.1
[M+K]+ 1118.9594 259.6
[M-H]- 1078.9889 253.8
[M+Na-2H]- 1100.9709 275.6
[M]+ 1079.9957 256.6
[M]- 1079.9967 256.6
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.