CID 166237

Einecs 276-410-0

Structural Information

Molecular Formula
C30H21N5O18S4
SMILES
C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)S(=O)(=O)O)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)NS(=O)(=O)C5=CC(=C(C=C5)O)C(=O)O)O)C(=O)O)O
InChI
InChI=1S/C30H21N5O18S4/c36-22-4-1-14(9-18(22)29(39)40)31-32-15-2-6-24(56(48,49)50)20(10-15)33-34-27-25(57(51,52)53)8-13-7-17(55(45,46)47)12-21(26(13)28(27)38)35-54(43,44)16-3-5-23(37)19(11-16)30(41)42/h1-12,35-38H,(H,39,40)(H,41,42)(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
VSGPYRFQHLYYIS-UHFFFAOYSA-N
Compound name
5-[[3-[[8-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfophenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

866.97644 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.98372 264.8
[M+Na]+ 889.96566 277.1
[M-H]- 865.96916 270.8
[M+NH4]+ 885.01026 271.6
[M+K]+ 905.93960 264.4
[M+H-H2O]+ 849.97370 252.4
[M+HCOO]- 911.97464 272.5
[M+CH3COO]- 925.99029 275.2
[M+Na-2H]- 887.95111 290.2
[M]+ 866.97589 302.6
[M]- 866.97699 302.6
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.