CID 54687770

174483-83-1

Structural Information

Molecular Formula
C28H29N3O5S
SMILES
CC[C@H](CC1=CC=CC=C1)C2=CC(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=NC=CN5)O
InChI
InChI=1S/C28H29N3O5S/c1-2-19(15-18-7-4-3-5-8-18)24-17-23(32)26(27(33)36-24)25(20-11-12-20)21-9-6-10-22(16-21)31-37(34,35)28-29-13-14-30-28/h3-10,13-14,16-17,19-20,25,31-32H,2,11-12,15H2,1H3,(H,29,30)/t19-,25?/m1/s1
InChIKey
QDIGNANGHBIBLK-OEPVSBQMSA-N
Compound name
N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-[(2R)-1-phenylbutan-2-yl]pyran-3-yl]methyl]phenyl]-1H-imidazole-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.1828 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.19008 211.6
[M+Na]+ 542.17202 217.4
[M-H]- 518.17552 222.8
[M+NH4]+ 537.21662 209.2
[M+K]+ 558.14596 211.4
[M+H-H2O]+ 502.18006 203.1
[M+HCOO]- 564.18100 223.5
[M+CH3COO]- 578.19665 217.9
[M+Na-2H]- 540.15747 211.1
[M]+ 519.18225 216.3
[M]- 519.18335 216.3
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.