CID 287684

Ilexol

Structural Information

Molecular Formula
C30H50O
SMILES
CC1CCC2(CCC3(C4=CCC5C(C(CCC5(C4CCC3(C2C1C)C)C)O)(C)C)C)C
InChI
InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(27)20(19)2/h9,19-21,23-25,31H,10-18H2,1-8H3
InChIKey
TZVDWGXUGGUMCE-UHFFFAOYSA-N
Compound name
4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

40
Patents

426.38617 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.39345 207.6
[M+Na]+ 449.37539 212.7
[M-H]- 425.37889 210.0
[M+NH4]+ 444.41999 230.4
[M+K]+ 465.34933 205.5
[M+H-H2O]+ 409.38343 196.8
[M+HCOO]- 471.38437 207.0
[M+CH3COO]- 485.40002 213.0
[M+Na-2H]- 447.36084 205.8
[M]+ 426.38562 198.8
[M]- 426.38672 198.8
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