CID 112496

Bis(2,2-dimethyl-3-(3,5-di-tert-butyl-4-hydroxyphenyl)propyl) 2,9-dimethyl-4,7-dithiadecanedioate

Structural Information

Molecular Formula
C48H78O6S2
SMILES
CC(CSCCSCC(C)C(=O)OCC(C)(C)CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)C(=O)OCC(C)(C)CC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C
InChI
InChI=1S/C48H78O6S2/c1-31(41(51)53-29-47(15,16)25-33-21-35(43(3,4)5)39(49)36(22-33)44(6,7)8)27-55-19-20-56-28-32(2)42(52)54-30-48(17,18)26-34-23-37(45(9,10)11)40(50)38(24-34)46(12,13)14/h21-24,31-32,49-50H,19-20,25-30H2,1-18H3
InChIKey
ZZZJYMQEUKEZGV-UHFFFAOYSA-N
Compound name
[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 3-[2-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropoxy]-2-methyl-3-oxopropyl]sulfanylethylsulfanyl]-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

814.524 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.53128 265.7
[M+Na]+ 837.51322 266.1
[M-H]- 813.51672 263.4
[M+NH4]+ 832.55782 276.0
[M+K]+ 853.48716 277.6
[M+H-H2O]+ 797.52126 256.5
[M+HCOO]- 859.52220 273.7
[M+CH3COO]- 873.53785 297.5
[M+Na-2H]- 835.49867 249.7
[M]+ 814.52345 277.4
[M]- 814.52455 277.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe