CID 166198

71873-40-0

Structural Information

Molecular Formula
C26H31N3O8S2
SMILES
CCCCCCCCCC(=O)NC1=CC2=CC(=C(C(=C2C=C1)O)N=NC3=CC=CC=C3S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C26H31N3O8S2/c1-2-3-4-5-6-7-8-13-24(30)27-19-14-15-20-18(16-19)17-23(39(35,36)37)25(26(20)31)29-28-21-11-9-10-12-22(21)38(32,33)34/h9-12,14-17,31H,2-8,13H2,1H3,(H,27,30)(H,32,33,34)(H,35,36,37)
InChIKey
FBMLXPPGBKTUJK-UHFFFAOYSA-N
Compound name
7-(decanoylamino)-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

577.1553 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.16258 229.9
[M+Na]+ 600.14452 231.7
[M-H]- 576.14802 233.2
[M+NH4]+ 595.18912 232.4
[M+K]+ 616.11846 226.3
[M+H-H2O]+ 560.15256 220.3
[M+HCOO]- 622.15350 238.5
[M+CH3COO]- 636.16915 255.5
[M+Na-2H]- 598.12997 235.3
[M]+ 577.15475 237.3
[M]- 577.15585 237.3
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.