PubChemLite - Succinobucol (C35H52O5S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)C)OC(=O)CCC(=O)O)C(C)(C)C

InChI

InChI=1S/C35H52O5S2/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)41-35(13,14)42-22-19-25(33(7,8)9)30(26(20-22)34(10,11)12)40-28(38)16-15-27(36)37/h17-20,39H,15-16H2,1-14H3,(H,36,37)

InChIKey

RKSMVPNZHBRNNS-UHFFFAOYSA-N

Compound name

4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid

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]+	617.33288	257.5
[M+Na]+	639.31482	263.3
[M+NH4]+	634.35942	259.3
[M+K]+	655.28876	257.4
[M-H]-	615.31832	255.6
[M+Na-2H]-	637.30027	258.0
[M]+	616.32505	258.9
[M]-	616.32615	258.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.33288

257.5

[M+Na]+

639.31482

263.3

[M+NH4]+

634.35942

259.3

[M+K]+

655.28876

257.4

[M-H]-

615.31832

255.6

[M+Na-2H]-

637.30027

258.0

[M]+

616.32505

258.9

[M]-

616.32615

258.9

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

Succinobucol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe