CID 136138856

2,7-naphthalenedisulfonic acid, 5-((4-(bis(2-hydroxyethyl)amino)-6-((5-hydroxy-6-((4-methoxy-2-sulfophenyl)azo)-7-sulfo-2-naphthalenyl)amino)-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-((2-sulfophenyl)azo)-, pentasodium salt

Structural Information

Molecular Formula
C40H36N10O20S5
SMILES
COC1=CC(=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=NC(=NC(=N4)N(CCO)CCO)NC5=C6C(=CC(=C5)S(=O)(=O)O)C=C(C(=C6O)N=NC7=CC=CC=C7S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C40H36N10O20S5/c1-70-23-7-9-27(30(18-23)73(61,62)63)47-48-34-31(74(64,65)66)16-20-14-22(6-8-25(20)36(34)53)41-38-43-39(45-40(44-38)50(10-12-51)11-13-52)42-28-19-24(71(55,56)57)15-21-17-32(75(67,68)69)35(37(54)33(21)28)49-46-26-4-2-3-5-29(26)72(58,59)60/h2-9,14-19,51-54H,10-13H2,1H3,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H2,41,42,43,44,45)
InChIKey
IGTHQLRCSPUCPB-UHFFFAOYSA-N
Compound name
5-[[4-[bis(2-hydroxyethyl)amino]-6-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1136.071 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1137.0783 308.4
[M+Na]+ 1159.0602 322.2
[M-H]- 1135.0637 312.5
[M+NH4]+ 1154.1048 314.8
[M+K]+ 1175.0342 306.6
[M+H-H2O]+ 1119.0683 296.3
[M+HCOO]- 1181.0692 314.5
[M+CH3COO]- 1195.0849 315.8
[M+Na-2H]- 1157.0457 328.2
[M]+ 1136.0705 347.5
[M]- 1136.0715 347.5
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.