PubChemLite - 3294-03-9 (C28H42O2S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)SC2=C(C=CC(=C2)C(C)(C)CC(C)(C)C)O

InChI

InChI=1S/C28H42O2S/c1-25(2,3)17-27(7,8)19-11-13-21(29)23(15-19)31-24-16-20(12-14-22(24)30)28(9,10)18-26(4,5)6/h11-16,29-30H,17-18H2,1-10H3

InChIKey

WQYFETFRIRDUPJ-UHFFFAOYSA-N

Compound name

2-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4-(2,4,4-trimethylpentan-2-yl)phenol

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]+	443.29784	219.2
[M+Na]+	465.27978	229.4
[M+NH4]+	460.32438	224.9
[M+K]+	481.25372	221.9
[M-H]-	441.28328	220.5
[M+Na-2H]-	463.26523	223.5
[M]+	442.29001	222.0
[M]-	442.29111	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.29784

219.2

[M+Na]+

465.27978

229.4

[M+NH4]+

460.32438

224.9

[M+K]+

481.25372

221.9

[M-H]-

441.28328

220.5

[M+Na-2H]-

463.26523

223.5

[M]+

442.29001

222.0

[M]-

442.29111

222.0

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

3294-03-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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