CID 139594756

2,3,5,6-tetrakis((2,3,4,4,5,5-hexamethylhexan-2-yl)thio)cyclohexa-2,5-diene-1,4-dione

Structural Information

Molecular Formula
C54H100O2S4
SMILES
CC(C(C)(C)C(C)(C)C)C(C)(C)SC1=C(C(=O)C(=C(C1=O)SC(C)(C)C(C)C(C)(C)C(C)(C)C)SC(C)(C)C(C)C(C)(C)C(C)(C)C)SC(C)(C)C(C)C(C)(C)C(C)(C)C
InChI
InChI=1S/C54H100O2S4/c1-33(47(17,18)43(5,6)7)51(25,26)57-39-37(55)41(59-53(29,30)35(3)49(21,22)45(11,12)13)42(60-54(31,32)36(4)50(23,24)46(14,15)16)38(56)40(39)58-52(27,28)34(2)48(19,20)44(8,9)10/h33-36H,1-32H3
InChIKey
DNRZOSWOAZTPAE-UHFFFAOYSA-N
Compound name
2,3,5,6-tetrakis(2,3,4,4,5,5-hexamethylhexan-2-ylsulfanyl)cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

908.66064 Da
Monoisotopic Mass

20.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.667916 276.9
[M+Na]+ 931.649858 272.4
[M-H]- 907.653364 277.3
[M+NH4]+ 926.694463 291.1
[M+K]+ 947.623798 296.5
[M+H-H2O]+ 891.657900 261.4
[M+HCOO]- 953.658841 282.4
[M+CH3COO]- 967.674491 307.1
[M+Na-2H]- 929.635306 264.8
[M]+ 908.66009142 299.7
[M]- 908.66118858 299.7
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

No patent data available for this compound.