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 293.2
[M+Na]+ 1017.1031 307.1
[M-H]- 993.10662 295.4
[M+NH4]+ 1012.1477 299.5
[M+K]+ 1033.0771 291.7
[M+H-H2O]+ 977.11116 278.0
[M+HCOO]- 1039.1121 299.6
[M+CH3COO]- 1053.1278 301.4
[M+Na-2H]- 1015.0886 312.6
[M]+ 994.11335 337.7
[M]- 994.11445 337.7
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.