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

61786
Patents

422.41238 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.41966 218.7
[M+Na]+ 445.40160 217.6
[M-H]- 421.40510 219.0
[M+NH4]+ 440.44620 228.5
[M+K]+ 461.37554 214.2
[M+H-H2O]+ 405.40964 211.5
[M+HCOO]- 467.41058 224.0
[M+CH3COO]- 481.42623 237.6
[M+Na-2H]- 443.38705 208.4
[M]+ 422.41183 218.5
[M]- 422.41293 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

patents stripe