PubChemLite - 4oh-cyclooctapyran-2-one, imidazol-so2nh deriv. (C25H29N3O5S)

Structural Information

Molecular Formula

SMILES

CN1C=C(N=C1)S(=O)(=O)NC2=CC=CC(=C2)C(C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O

InChI

InChI=1S/C25H29N3O5S/c1-28-14-21(26-15-28)34(31,32)27-18-8-6-7-17(13-18)22(16-11-12-16)23-24(29)19-9-4-2-3-5-10-20(19)33-25(23)30/h6-8,13-16,22,27,29H,2-5,9-12H2,1H3

InChIKey

CSUKPQVMRKQBSB-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-4-sulfonamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

4oh-cyclooctapyran-2-one, imidazol-so2nh deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe