PubChemLite - Schembl6297844 (C30H37NO4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1CO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC4=C(C=C3)NC=C4)C(C)C)O

InChI

InChI=1S/C30H37NO4S/c1-18(2)30(11-9-20-7-8-24-21(14-20)10-12-31-24)16-25(33)27(28(34)35-30)36-26-13-19(3)22(17-32)15-23(26)29(4,5)6/h7-8,10,12-15,18,31-33H,9,11,16-17H2,1-6H3

InChIKey

XSOUHKITXSLXJF-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(1H-indol-5-yl)ethyl]-2-propan-2-yl-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]+	508.25160	225.8
[M+Na]+	530.23354	232.5
[M-H]-	506.23704	232.0
[M+NH4]+	525.27814	233.7
[M+K]+	546.20748	226.7
[M+H-H2O]+	490.24158	218.6
[M+HCOO]-	552.24252	231.9
[M+CH3COO]-	566.25817	239.0
[M+Na-2H]-	528.21899	222.3
[M]+	507.24377	231.1
[M]-	507.24487	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.25160

225.8

[M+Na]+

530.23354

232.5

[M-H]-

506.23704

232.0

[M+NH4]+

525.27814

233.7

[M+K]+

546.20748

226.7

[M+H-H2O]+

490.24158

218.6

[M+HCOO]-

552.24252

231.9

[M+CH3COO]-

566.25817

239.0

[M+Na-2H]-

528.21899

222.3

[M]+

507.24377

231.1

[M]-

507.24487

231.1

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

Schembl6297844

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe