PubChemLite - Schembl7449459 (C29H35NO5S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC=CC=C1SC2=C(CC(OC2=O)(CCCCC(=O)N3CCOCC3)C4=CC=CC=C4)O

InChI

InChI=1S/C29H35NO5S/c1-21(2)23-12-6-7-13-25(23)36-27-24(31)20-29(35-28(27)33,22-10-4-3-5-11-22)15-9-8-14-26(32)30-16-18-34-19-17-30/h3-7,10-13,21,31H,8-9,14-20H2,1-2H3

InChIKey

BWGFSCDNZJKQEE-UHFFFAOYSA-N

Compound name

4-hydroxy-2-(5-morpholin-4-yl-5-oxopentyl)-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-6-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]+	510.23088	224.5
[M+Na]+	532.21282	225.9
[M-H]-	508.21632	233.5
[M+NH4]+	527.25742	227.4
[M+K]+	548.18676	223.1
[M+H-H2O]+	492.22086	213.4
[M+HCOO]-	554.22180	229.4
[M+CH3COO]-	568.23745	238.9
[M+Na-2H]-	530.19827	220.6
[M]+	509.22305	224.6
[M]-	509.22415	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.23088

224.5

[M+Na]+

532.21282

225.9

[M-H]-

508.21632

233.5

[M+NH4]+

527.25742

227.4

[M+K]+

548.18676

223.1

[M+H-H2O]+

492.22086

213.4

[M+HCOO]-

554.22180

229.4

[M+CH3COO]-

568.23745

238.9

[M+Na-2H]-

530.19827

220.6

[M]+

509.22305

224.6

[M]-

509.22415

224.6

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

Schembl7449459

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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