CID 172731

71113-18-3

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)NC5=CC(=CC=C5)S(=O)(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O)NC6=NC(=NC(=N6)NC7=CC(=CC=C7)S(=O)(=O)O)Cl
InChI
InChI=1S/C35H26Cl2N14O15S4/c1-15-23(41-35-45-31(37)44-33(47-35)39-17-5-3-7-20(11-17)68(58,59)60)13-21(69(61,62)63)14-24(15)51-28(52)26(27(50-51)29(53)54)49-48-22-9-8-18(12-25(22)70(64,65)66)40-34-43-30(36)42-32(46-34)38-16-4-2-6-19(10-16)67(55,56)57/h2-14,26H,1H3,(H,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,38,40,42,43,46)(H2,39,41,44,45,47)
InChIKey
GPFNXKLQSAWGLB-UHFFFAOYSA-N
Compound name
1-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methyl-5-sulfophenyl]-4-[[4-[[4-chloro-6-(3-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

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1081.0035 257.1
[M+Na]+ 1102.9854 271.2
[M-H]- 1078.9889 255.3
[M+NH4]+ 1098.0300 261.9
[M+K]+ 1118.9594 253.5
[M+H-H2O]+ 1062.9935 242.4
[M+HCOO]- 1124.9944 262.6
[M+CH3COO]- 1139.0101 265.2
[M+Na-2H]- 1100.9709 268.1
[M]+ 1079.9957 294.1
[M]- 1079.9967 294.1
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.