CID 57109407

Schembl74102

Structural Information

Molecular Formula
C26H50O2
SMILES
CC(C)CCCC(C)CCCC(C)CCCC1(CCC2CC(CCC2O1)O)C
InChI
InChI=1S/C26H50O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-17-26(5)18-16-23-19-24(27)14-15-25(23)28-26/h20-25,27H,6-19H2,1-5H3
InChIKey
DJGFEXXDUUDLEK-UHFFFAOYSA-N
Compound name
2-methyl-2-(4,8,12-trimethyltridecyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

57
References

3756
Patents

394.38107 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.388346 210.0
[M+Na]+ 417.370288 207.9
[M-H]- 393.373794 209.8
[M+NH4]+ 412.414893 222.0
[M+K]+ 433.344228 205.1
[M+H-H2O]+ 377.378330 203.0
[M+HCOO]- 439.379271 216.1
[M+CH3COO]- 453.394921 227.3
[M+Na-2H]- 415.355736 203.8
[M]+ 394.38052142 208.1
[M]- 394.38161858 208.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe