CID 109610

68140-31-8

Structural Information

Molecular Formula
C32H24N4O15S3
SMILES
C1=CC(=C(C=C1C2=CC(=C(C=C2)O)NNC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)O)O)O)N=NC5=C(C=CC6=CC(=CC(=C65)O)S(=O)(=O)O)O
InChI
InChI=1S/C32H24N4O15S3/c37-22-5-2-14(9-21(22)34-36-31-27(54(49,50)51)11-17-8-19(53(46,47)48)13-26(41)29(17)32(31)42)15-1-4-20(24(39)10-15)33-35-30-23(38)6-3-16-7-18(52(43,44)45)12-25(40)28(16)30/h1-13,34,36-42H,(H,43,44,45)(H,46,47,48)(H,49,50,51)
InChIKey
SYRUQBXNDVBBQL-UHFFFAOYSA-N
Compound name
3-[2-[5-[4-[(2,8-dihydroxy-6-sulfonaphthalen-1-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]hydrazinyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

800.04004 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.04732 249.8
[M+Na]+ 823.02926 256.8
[M+NH4]+ 818.07386 254.4
[M+K]+ 839.00320 256.0
[M-H]- 799.03276 249.1
[M+Na-2H]- 821.01471 275.5
[M]+ 800.03949 252.8
[M]- 800.04059 252.8
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.