CID 54691134

Chembl273577

Structural Information

Molecular Formula
C22H27NO5S
SMILES
CCS(=O)(=O)NC1=CC=CC(=C1)C(C2CC2)C3=C(C4=C(CCCCC4)OC3=O)O
InChI
InChI=1S/C22H27NO5S/c1-2-29(26,27)23-16-8-6-7-15(13-16)19(14-11-12-14)20-21(24)17-9-4-3-5-10-18(17)28-22(20)25/h6-8,13-14,19,23-24H,2-5,9-12H2,1H3
InChIKey
LZZGJWXZAAPEDQ-UHFFFAOYSA-N
Compound name
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-3-yl)methyl]phenyl]ethanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

417.16098 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.16826 186.0
[M+Na]+ 440.15020 190.0
[M-H]- 416.15370 195.9
[M+NH4]+ 435.19480 190.2
[M+K]+ 456.12414 191.9
[M+H-H2O]+ 400.15824 179.8
[M+HCOO]- 462.15918 197.3
[M+CH3COO]- 476.17483 224.6
[M+Na-2H]- 438.13565 187.9
[M]+ 417.16043 187.4
[M]- 417.16153 187.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe