PubChemLite - Schembl5880845 (C30H38O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1CO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)O)C4CCCC4)O

InChI

InChI=1S/C30H38O5S/c1-19-15-26(24(29(2,3)4)16-21(19)18-31)36-27-25(33)17-30(35-28(27)34,22-7-5-6-8-22)14-13-20-9-11-23(32)12-10-20/h9-12,15-16,22,31-33H,5-8,13-14,17-18H2,1-4H3

InChIKey

OEKVCVSJZBSITH-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-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]+	511.25128	224.5
[M+Na]+	533.23322	228.5
[M-H]-	509.23672	233.3
[M+NH4]+	528.27782	232.1
[M+K]+	549.20716	223.5
[M+H-H2O]+	493.24126	217.4
[M+HCOO]-	555.24220	230.7
[M+CH3COO]-	569.25785	237.1
[M+Na-2H]-	531.21867	219.3
[M]+	510.24345	225.9
[M]-	510.24455	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.25128

224.5

[M+Na]+

533.23322

228.5

[M-H]-

509.23672

233.3

[M+NH4]+

528.27782

232.1

[M+K]+

549.20716

223.5

[M+H-H2O]+

493.24126

217.4

[M+HCOO]-

555.24220

230.7

[M+CH3COO]-

569.25785

237.1

[M+Na-2H]-

531.21867

219.3

[M]+

510.24345

225.9

[M]-

510.24455

225.9

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

Schembl5880845

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe