CID 176279

Einecs 268-972-0

Structural Information

Molecular Formula
C39H34N10O14S4
SMILES
C1=CC2=C(C=C(C=C2S(=O)(=O)O)N=NC3=CC=C(C=C3)NC4=NC(=NC(=N4)N(CCO)CCO)NC5=CC=C(C=C5)N=NC6=CC7=C(C=CC=C7S(=O)(=O)O)C(=C6)S(=O)(=O)O)C(=C1)S(=O)(=O)O
InChI
InChI=1S/C39H34N10O14S4/c50-17-15-49(16-18-51)39-43-37(40-23-7-11-25(12-8-23)45-47-27-19-31-29(35(21-27)66(58,59)60)3-1-5-33(31)64(52,53)54)42-38(44-39)41-24-9-13-26(14-10-24)46-48-28-20-32-30(36(22-28)67(61,62)63)4-2-6-34(32)65(55,56)57/h1-14,19-22,50-51H,15-18H2,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H2,40,41,42,43,44)
InChIKey
PYATTWOCSARVNZ-UHFFFAOYSA-N
Compound name
3-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

994.1139 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.12118 278.2
[M+Na]+ 1017.1031 287.4
[M+NH4]+ 1012.1477 284.7
[M+K]+ 1033.0771 283.7
[M-H]- 993.10662 280.3
[M+Na-2H]- 1015.0886 304.4
[M]+ 994.11335 283.5
[M]- 994.11445 283.5
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.