CID 117619

25738-35-6

Structural Information

Molecular Formula
C28H24N4O8S2
SMILES
C1=CC=C(C=C1)NC(=O)NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)NC(=O)NC4=CC=CC=C4)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C28H24N4O8S2/c33-27(29-21-7-3-1-4-8-21)31-23-15-13-19(25(17-23)41(35,36)37)11-12-20-14-16-24(18-26(20)42(38,39)40)32-28(34)30-22-9-5-2-6-10-22/h1-18H,(H2,29,31,33)(H2,30,32,34)(H,35,36,37)(H,38,39,40)
InChIKey
SEXWRZHFWPOWFA-UHFFFAOYSA-N
Compound name
5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

608.1036 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.11088 228.2
[M+Na]+ 631.09282 235.3
[M+NH4]+ 626.13742 229.2
[M+K]+ 647.06676 229.4
[M-H]- 607.09632 232.3
[M+Na-2H]- 629.07827 237.0
[M]+ 608.10305 230.6
[M]- 608.10415 230.6
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