CID 5459866

Chebi:57935

Structural Information

Molecular Formula
C25H21N3O9S2
SMILES
C1=CC=C(C=C1)CC2=NC(=CN=C2NC(=O)CC3=CC=C(C=C3)OS(=O)(=O)O)C4=CC=C(C=C4)OS(=O)(=O)O
InChI
InChI=1S/C25H21N3O9S2/c29-24(15-18-6-10-20(11-7-18)36-38(30,31)32)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(13-9-19)37-39(33,34)35/h1-13,16H,14-15H2,(H,26,28,29)(H,30,31,32)(H,33,34,35)
InChIKey
OIGFBCOUXJVZJQ-UHFFFAOYSA-N
Compound name
[4-[6-benzyl-5-[[2-(4-sulfooxyphenyl)acetyl]amino]pyrazin-2-yl]phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

571.0719 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.07918 221.7
[M+Na]+ 594.06112 232.6
[M+NH4]+ 589.10572 223.2
[M+K]+ 610.03506 226.3
[M-H]- 570.06462 224.3
[M+Na-2H]- 592.04657 230.6
[M]+ 571.07135 224.6
[M]- 571.07245 224.6
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

No patent data available for this compound.