CID 54691133

Chembl16641

Structural Information

Molecular Formula
C21H25NO5S
SMILES
CS(=O)(=O)NC1=CC=CC(=C1)C(C2CC2)C3=C(C4=C(CCCCC4)OC3=O)O
InChI
InChI=1S/C21H25NO5S/c1-28(25,26)22-15-7-5-6-14(12-15)18(13-10-11-13)19-20(23)16-8-3-2-4-9-17(16)27-21(19)24/h5-7,12-13,18,22-23H,2-4,8-11H2,1H3
InChIKey
RODMNTVWOFGHQY-UHFFFAOYSA-N
Compound name
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-3-yl)methyl]phenyl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

403.14536 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.15264 182.2
[M+Na]+ 426.13458 186.6
[M-H]- 402.13808 192.3
[M+NH4]+ 421.17918 186.9
[M+K]+ 442.10852 188.7
[M+H-H2O]+ 386.14262 176.2
[M+HCOO]- 448.14356 193.8
[M+CH3COO]- 462.15921 222.0
[M+Na-2H]- 424.12003 184.5
[M]+ 403.14481 183.3
[M]- 403.14591 183.3
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