CID 54714122

5-amino-n-[3-(r or s)-[1-(4-hydroxy-2-oxo-6-(r or s)-(2-phenethyl)-6-propyl-5,6-dihydro-2h-pyran-3-yl)-propyl]-phenyl]-2-pyridinesulfonamide

Structural Information

Molecular Formula
C30H35N3O5S
SMILES
CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)N)O)CCC4=CC=CC=C4
InChI
InChI=1S/C30H35N3O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(34)28(29(35)38-30)25(4-2)22-11-8-12-24(18-22)33-39(36,37)27-14-13-23(31)20-32-27/h5-14,18,20,25,33-34H,3-4,15-17,19,31H2,1-2H3
InChIKey
VGRFXDAIGJKBBK-UHFFFAOYSA-N
Compound name
5-amino-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

549.22974 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.23702 232.9
[M+Na]+ 572.21896 236.0
[M-H]- 548.22246 241.7
[M+NH4]+ 567.26356 234.8
[M+K]+ 588.19290 231.0
[M+H-H2O]+ 532.22700 221.3
[M+HCOO]- 594.22794 243.0
[M+CH3COO]- 608.24359 251.6
[M+Na-2H]- 570.20441 233.4
[M]+ 549.22919 234.4
[M]- 549.23029 234.4
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.