CID 136171147

71550-30-6

Structural Information

Molecular Formula
C34H26N6O20S6
SMILES
C1=CC(=C(C=C1N=NC2=C3C(=CC(=C(C3=C(C=C2)O)N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)/C=C/C4=C(C=C(C=C4)N=NC5=C6C(=CC(=C(C6=C(C=C5)O)N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H26N6O20S6/c35-33-27(65(55,56)57)13-25(63(49,50)51)29-19(7-9-21(41)31(29)33)39-37-17-5-3-15(23(11-17)61(43,44)45)1-2-16-4-6-18(12-24(16)62(46,47)48)38-40-20-8-10-22(42)32-30(20)26(64(52,53)54)14-28(34(32)36)66(58,59)60/h1-14,41-42H,35-36H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b2-1+,39-37?,40-38?
InChIKey
DFFXUPBINLXYSV-WNFFOGKESA-N
Compound name
4-amino-8-[[4-[(E)-2-[4-[(5-amino-4-hydroxy-6,8-disulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1029.9526 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1030.9599 261.5
[M+Na]+ 1052.9418 269.4
[M+NH4]+ 1047.9864 267.0
[M+K]+ 1068.9158 268.2
[M-H]- 1028.9453 262.6
[M+Na-2H]- 1050.9273 289.2
[M]+ 1029.9521 265.6
[M]- 1029.9531 265.6
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.