CID 92097

Taraxerol

Structural Information

Molecular Formula
C30H50O
SMILES
C[C@]12CCC(C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4(C3=CC2)C)(C)C)O)C)C)(C)C
InChI
InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22+,23+,24-,27-,28-,29-,30+/m0/s1
InChIKey
GGGUGZHBAOMSFJ-GADYQYKKSA-N
Compound name
(3S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

100
References

1154
Patents

426.38617 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.393446 206.3
[M+Na]+ 449.375388 211.9
[M-H]- 425.378894 208.8
[M+NH4]+ 444.419993 230.6
[M+K]+ 465.349328 204.9
[M+H-H2O]+ 409.383430 194.8
[M+HCOO]- 471.384371 205.8
[M+CH3COO]- 485.400021 211.9
[M+Na-2H]- 447.360836 206.1
[M]+ 426.38562142 198.0
[M]- 426.38671858 198.0
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.