CID 136160667

Einecs 280-288-4

Structural Information

Molecular Formula
C34H25N5O15S3
SMILES
CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5=CC(=C6C=CC=C(C6=C5O)O)S(=O)(=O)O)O)O)S(=O)(=O)O
InChI
InChI=1S/C34H25N5O15S3/c1-15(40)35-23-13-19(55(46,47)48)9-18-12-29(57(52,53)54)32(34(45)30(18)23)39-37-22-8-6-17(11-27(22)43)16-5-7-21(26(42)10-16)36-38-24-14-28(56(49,50)51)20-3-2-4-25(41)31(20)33(24)44/h2-14,41-45H,1H3,(H,35,40)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
PSDQSKPQVLPJDL-UHFFFAOYSA-N
Compound name
5-acetamido-3-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

839.0509 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 840.05818 255.9
[M+Na]+ 862.04012 263.2
[M+NH4]+ 857.08472 261.1
[M+K]+ 878.01406 261.7
[M-H]- 838.04362 255.9
[M+Na-2H]- 860.02557 283.0
[M]+ 839.05035 259.5
[M]- 839.05145 259.5
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.