CID 40826

53602-61-2

Structural Information

Molecular Formula

C₂₀H₃₂O₃S

SMILES

CCCCC(C(=O)O)SC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C

InChI

InChI=1S/C20H32O3S/c1-8-9-10-16(18(22)23)24-13-11-14(19(2,3)4)17(21)15(12-13)20(5,6)7/h11-12,16,21H,8-10H2,1-7H3,(H,22,23)

InChIKey

CQGSORMFKDTILR-UHFFFAOYSA-N

Compound name

2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 6
Patents: 352.2072 Da
Monoisotopic Mass: 6.8
XlogP (predicted)

Profile

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]+	353.21448	185.7
[M+Na]+	375.19642	190.3
[M-H]-	351.19992	186.1
[M+NH4]+	370.24102	198.7
[M+K]+	391.17036	186.4
[M+H-H2O]+	335.20446	180.2
[M+HCOO]-	397.20540	194.1
[M+CH3COO]-	411.22105	212.9
[M+Na-2H]-	373.18187	182.6
[M]+	352.20665	190.4
[M]-	352.20775	190.4

Literature stripe

literature stripe

Patent stripe

patents stripe