CID 54691126

Chembl132275

Structural Information

Molecular Formula
C25H29N3O5S
SMILES
CN1C=CN=C1S(=O)(=O)NC2=CC=CC(=C2)C(C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O
InChI
InChI=1S/C25H29N3O5S/c1-28-14-13-26-25(28)34(31,32)27-18-8-6-7-17(15-18)21(16-11-12-16)22-23(29)19-9-4-2-3-5-10-20(19)33-24(22)30/h6-8,13-16,21,27,29H,2-5,9-12H2,1H3
InChIKey
LQTZORITLMTFBO-UHFFFAOYSA-N
Compound name
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1-methylimidazole-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.1828 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.19008 174.8
[M+Na]+ 506.17202 179.5
[M-H]- 482.17552 179.5
[M+NH4]+ 501.21662 175.7
[M+K]+ 522.14596 178.1
[M+H-H2O]+ 466.18006 170.6
[M+HCOO]- 528.18100 179.5
[M+CH3COO]- 542.19665 177.6
[M+Na-2H]- 504.15747 173.1
[M]+ 483.18225 176.5
[M]- 483.18335 176.5
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.