CID 165360786

344776-75-6

Structural Information

Molecular Formula
C33H27ClN12O18S5
SMILES
C1=CC(=CC=C1N=NC2=CC(=C(C=C2N)NC3=NC(=NC(=N3)NC4=CC(=C(C=C4)S(=O)(=O)O)N=NC5C(=NN(C5=O)C6=CC=C(C=C6)S(=O)(=O)O)C(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C33H27ClN12O18S5/c34-31-38-32(36-17-3-10-25(67(55,56)57)24(13-17)43-44-27-28(30(48)49)45-46(29(27)47)18-4-8-20(9-5-18)66(52,53)54)40-33(39-31)37-23-14-21(35)22(15-26(23)68(58,59)60)42-41-16-1-6-19(7-2-16)65(50,51)12-11-64-69(61,62)63/h1-10,13-15,27H,11-12,35H2,(H,48,49)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H2,36,37,38,39,40)
InChIKey
OHJJXENOAIXQPS-UHFFFAOYSA-N
Compound name
4-[[5-[[4-[5-amino-2-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-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

1073.9858 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1074.9931 270.0
[M+Na]+ 1096.9750 283.5
[M-H]- 1072.9785 272.0
[M+NH4]+ 1092.0196 275.7
[M+K]+ 1112.9490 268.9
[M+H-H2O]+ 1056.9831 257.1
[M+HCOO]- 1118.9840 276.2
[M+CH3COO]- 1132.9997 278.5
[M+Na-2H]- 1094.9605 286.0
[M]+ 1073.9853 306.8
[M]- 1073.9863 306.8
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.