CID 9846723

288853-63-4

Structural Information

Molecular Formula
C18H19N3O7S2
SMILES
CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=NC=C(C=C3)OS(=O)(=O)O
InChI
InChI=1S/C18H19N3O7S2/c1-21(16-7-6-14(11-19-16)28-30(24,25)26)8-9-27-13-4-2-12(3-5-13)10-15-17(22)20-18(23)29-15/h2-7,11,15H,8-10H2,1H3,(H,20,22,23)(H,24,25,26)
InChIKey
WAGUBJKZLRLKGR-UHFFFAOYSA-N
Compound name
[6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]pyridin-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

453.06644 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.07372 199.2
[M+Na]+ 476.05566 207.0
[M+NH4]+ 471.10026 202.3
[M+K]+ 492.02960 202.5
[M-H]- 452.05916 200.0
[M+Na-2H]- 474.04111 203.1
[M]+ 453.06589 201.0
[M]- 453.06699 201.0
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