CID 135997720

Dtxsid90888218

Structural Information

Molecular Formula
C22H24N4O6S2
SMILES
C1CCCN(CC1)S(=O)(=O)C2=CC=CC=C2N=NC3=C(C=CC4=CC(=CC(=C43)O)S(=O)(=O)O)N
InChI
InChI=1S/C22H24N4O6S2/c23-17-10-9-15-13-16(34(30,31)32)14-19(27)21(15)22(17)25-24-18-7-3-4-8-20(18)33(28,29)26-11-5-1-2-6-12-26/h3-4,7-10,13-14,27H,1-2,5-6,11-12,23H2,(H,30,31,32)
InChIKey
LPEYAKOHTKINEU-UHFFFAOYSA-N
Compound name
6-amino-5-[[2-(azepan-1-ylsulfonyl)phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

504.11374 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.12102 217.4
[M+Na]+ 527.10296 224.0
[M+NH4]+ 522.14756 220.6
[M+K]+ 543.07690 217.8
[M-H]- 503.10646 220.4
[M+Na-2H]- 525.08841 222.4
[M]+ 504.11319 219.7
[M]- 504.11429 219.7
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

patents stripe