CID 136613938

Dtxsid701335839

Structural Information

Molecular Formula
C37H29ClN10O22S7
SMILES
C1=CC2=C(C=CC(=C2S(=O)(=O)O)N=NC3=C(C4=C(C(=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N=NC5=C(C=CC(=C5)NC6=NC(=NC(=N6)NC7=CC=C(C=C7)S(=O)(=O)CCOS(=O)(=O)O)Cl)S(=O)(=O)O)N)O)C(=C1)S(=O)(=O)O
InChI
InChI=1S/C37H29ClN10O22S7/c38-35-42-36(40-18-4-7-20(8-5-18)71(50,51)13-12-70-77(67,68)69)44-37(43-35)41-19-6-11-26(73(55,56)57)24(16-19)46-47-31-27(74(58,59)60)14-17-15-28(75(61,62)63)32(33(49)29(17)30(31)39)48-45-23-10-9-21-22(34(23)76(64,65)66)2-1-3-25(21)72(52,53)54/h1-11,14-16,49H,12-13,39H2,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H2,40,41,42,43,44)
InChIKey
PTZNGDQGGZUSQT-UHFFFAOYSA-N
Compound name
4-amino-3-[[5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-6-[(1,5-disulfonaphthalen-2-yl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

1223.9192 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1224.9265 267.2
[M+Na]+ 1246.9084 275.6
[M+NH4]+ 1241.9530 273.1
[M+K]+ 1262.8824 274.6
[M-H]- 1222.9119 269.7
[M+Na-2H]- 1244.8939 293.4
[M]+ 1223.9187 271.9
[M]- 1223.9197 271.9
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

patents stripe