CID 135484811

Nsc634749

Structural Information

Molecular Formula
C34H24N4O22S6
SMILES
C1=CC(=C(C=C1N=NC2=C(C=C(C3=C2C=C(C=C3O)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O)/C=C/C4=C(C=C(C=C4)N=NC5=C(C=C(C6=C5C=C(C=C6O)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H24N4O22S6/c39-23-11-19(61(43,44)45)9-21-31(23)25(41)13-29(65(55,56)57)33(21)37-35-17-5-3-15(27(7-17)63(49,50)51)1-2-16-4-6-18(8-28(16)64(52,53)54)36-38-34-22-10-20(62(46,47)48)12-24(40)32(22)26(42)14-30(34)66(58,59)60/h1-14,39-42H,(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+,37-35?,38-36?
InChIKey
KDYDGSGVICDWQD-IXORUJLASA-N
Compound name
1-[[4-[(E)-2-[4-[(4,5-dihydroxy-2,7-disulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1031.9207 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1032.9280 274.4
[M+Na]+ 1054.9099 289.7
[M-H]- 1030.9134 281.8
[M+NH4]+ 1049.9545 282.3
[M+K]+ 1070.8839 275.0
[M+H-H2O]+ 1014.9180 266.9
[M+HCOO]- 1076.9189 283.0
[M+CH3COO]- 1090.9346 285.1
[M+Na-2H]- 1052.8954 295.4
[M]+ 1031.9202 310.6
[M]- 1031.9212 310.6
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.