CID 83399

Acid yellow 38

Structural Information

Molecular Formula
C28H26N4O8S3
SMILES
CCOC1=CC=C(C=C1)N=NC2=CC(=C(C=C2)SC3=C(C=C(C=C3)N=NC4=CC=C(C=C4)OCC)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C28H26N4O8S3/c1-3-39-23-11-5-19(6-12-23)29-31-21-9-15-25(27(17-21)42(33,34)35)41-26-16-10-22(18-28(26)43(36,37)38)32-30-20-7-13-24(14-8-20)40-4-2/h5-18H,3-4H2,1-2H3,(H,33,34,35)(H,36,37,38)
InChIKey
XBPAOWDSWITNCH-UHFFFAOYSA-N
Compound name
5-[(4-ethoxyphenyl)diazenyl]-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]sulfanylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

708
Patents

642.09125 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.09853 239.4
[M+Na]+ 665.08047 248.7
[M+NH4]+ 660.12507 242.2
[M+K]+ 681.05441 238.6
[M-H]- 641.08397 245.8
[M+Na-2H]- 663.06592 249.4
[M]+ 642.09070 243.6
[M]- 642.09180 243.6
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

patents stripe