CID 162995294

5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4,4a,5,6,7,8,8a-octahydro-2h-chromen-6-ol

Structural Information

Molecular Formula
C28H54O2
SMILES
CC1C(C2C(CCC(O2)CCCC(C)CCCC(C)CCCC(C)C)C(C1O)C)C
InChI
InChI=1S/C28H54O2/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-25-17-18-26-24(7)27(29)22(5)23(6)28(26)30-25/h19-29H,8-18H2,1-7H3
InChIKey
WIGCFUFOHFEKBI-UHFFFAOYSA-N
Compound name
5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67571
Patents

422.41238 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.419656 218.7
[M+Na]+ 445.401598 217.6
[M-H]- 421.405104 219.0
[M+NH4]+ 440.446203 228.5
[M+K]+ 461.375538 214.2
[M+H-H2O]+ 405.409640 211.5
[M+HCOO]- 467.410581 224.0
[M+CH3COO]- 481.426231 237.6
[M+Na-2H]- 443.387046 208.4
[M]+ 422.41183142 218.5
[M]- 422.41292858 218.5
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.