CID 121602

29962-83-2

Structural Information

Molecular Formula
C28H58S2
SMILES
CC(C(C)(C)C)C(C)(C)C(C)C(C)(C)SSC(C)(C)C(C)C(C)(C)C(C)C(C)(C)C
InChI
InChI=1S/C28H58S2/c1-19(23(5,6)7)25(11,12)21(3)27(15,16)29-30-28(17,18)22(4)26(13,14)20(2)24(8,9)10/h19-22H,1-18H3
InChIKey
PUZFDZFKIPUGSO-UHFFFAOYSA-N
Compound name
2-(2,3,4,4,5,6,6-heptamethylheptan-2-yldisulfanyl)-2,3,4,4,5,6,6-heptamethylheptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.39798 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.405256 200.3
[M+Na]+ 481.387198 198.8
[M-H]- 457.390704 215.4
[M+NH4]+ 476.431803 228.7
[M+K]+ 497.361138 196.9
[M+H-H2O]+ 441.395240 195.0
[M+HCOO]- 503.396181 226.1
[M+CH3COO]- 517.411831 243.9
[M+Na-2H]- 479.372646 197.4
[M]+ 458.39743142 233.8
[M]- 458.39852858 233.8
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.