CID 101316898

Cyathatriol

Structural Information

Molecular Formula
C20H32O3
SMILES
CC(C)C1=C2[C@H]3C[C@H](C(=C[C@@H]([C@@]3(CC[C@]2(CC1)C)C)O)CO)O
InChI
InChI=1S/C20H32O3/c1-12(2)14-5-6-19(3)7-8-20(4)15(18(14)19)10-16(22)13(11-21)9-17(20)23/h9,12,15-17,21-23H,5-8,10-11H2,1-4H3/t15-,16-,17+,19-,20-/m1/s1
InChIKey
YQGDZWWLYAMTAU-HPUSYDDDSA-N
Compound name
(3aR,5aR,6S,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]indene-6,9-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.23514 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.24242 170.4
[M+Na]+ 343.22436 177.0
[M+NH4]+ 338.26896 179.8
[M+K]+ 359.19830 171.8
[M-H]- 319.22786 170.7
[M+Na-2H]- 341.20981 172.8
[M]+ 320.23459 171.5
[M]- 320.23569 171.5
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

No patent data available for this compound.