PubChemLite - Chembl338756 (C26H30N2O5S)

Structural Information

Molecular Formula

SMILES

CN1C=CN=C1S(=O)(=O)CC2=CC(=CC=C2)C(C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O

InChI

InChI=1S/C26H30N2O5S/c1-28-14-13-27-26(28)34(31,32)16-17-7-6-8-19(15-17)22(18-11-12-18)23-24(29)20-9-4-2-3-5-10-21(20)33-25(23)30/h6-8,13-15,18,22,29H,2-5,9-12,16H2,1H3

InChIKey

IOCFUHVKNYICNS-UHFFFAOYSA-N

Compound name

3-[cyclopropyl-[3-[(1-methylimidazol-2-yl)sulfonylmethyl]phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one

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]+	483.19481	176.5
[M+Na]+	505.17675	181.4
[M-H]-	481.18025	181.2
[M+NH4]+	500.22135	177.5
[M+K]+	521.15069	180.0
[M+H-H2O]+	465.18479	172.2
[M+HCOO]-	527.18573	180.6
[M+CH3COO]-	541.20138	179.3
[M+Na-2H]-	503.16220	174.0
[M]+	482.18698	178.5
[M]-	482.18808	178.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.19481

176.5

[M+Na]+

505.17675

181.4

[M-H]-

481.18025

181.2

[M+NH4]+

500.22135

177.5

[M+K]+

521.15069

180.0

[M+H-H2O]+

465.18479

172.2

[M+HCOO]-

527.18573

180.6

[M+CH3COO]-

541.20138

179.3

[M+Na-2H]-

503.16220

174.0

[M]+

482.18698

178.5

[M]-

482.18808

178.5

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

Chembl338756

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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