PubChemLite - Schembl8015317 (C30H38O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1O)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)O)C4CCCCC4)O

InChI

InChI=1S/C30H38O5S/c1-19-16-26(23(17-24(19)32)29(2,3)4)36-27-25(33)18-30(35-28(27)34,21-8-6-5-7-9-21)15-14-20-10-12-22(31)13-11-20/h10-13,16-17,21,31-33H,5-9,14-15,18H2,1-4H3

InChIKey

COEHMUNBPYEOSH-UHFFFAOYSA-N

Compound name

5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-2-cyclohexyl-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	224.3
[M+Na]+	533.23322	227.1
[M-H]-	509.23672	232.1
[M+NH4]+	528.27782	229.5
[M+K]+	549.20716	222.4
[M+H-H2O]+	493.24126	215.1
[M+HCOO]-	555.24220	228.0
[M+CH3COO]-	569.25785	238.1
[M+Na-2H]-	531.21867	220.5
[M]+	510.24345	223.1
[M]-	510.24455	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.25128

224.3

[M+Na]+

533.23322

227.1

[M-H]-

509.23672

232.1

[M+NH4]+

528.27782

229.5

[M+K]+

549.20716

222.4

[M+H-H2O]+

493.24126

215.1

[M+HCOO]-

555.24220

228.0

[M+CH3COO]-

569.25785

238.1

[M+Na-2H]-

531.21867

220.5

[M]+

510.24345

223.1

[M]-

510.24455

223.1

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

Schembl8015317

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe