CID 171120137

Ent-3alpha,14alpha,16beta,17-tetrahydroxyatisane

Structural Information

Molecular Formula
C20H34O4
SMILES
C[C@@]12CC[C@@H](C([C@H]1CC[C@]34[C@H]2C[C@H](C[C@@H]3O)[C@](C4)(CO)O)(C)C)O
InChI
InChI=1S/C20H34O4/c1-17(2)13-4-7-19-10-20(24,11-21)12(9-16(19)23)8-14(19)18(13,3)6-5-15(17)22/h12-16,21-24H,4-11H2,1-3H3/t12-,13-,14+,15+,16+,18-,19+,20+/m1/s1
InChIKey
AZNFYXDEPQETKE-PWDDSECPSA-N
Compound name
(1S,4S,6S,9R,10S,12R,13R,15S)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-6,13,15-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.2457 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.25298 185.1
[M+Na]+ 361.23492 189.0
[M-H]- 337.23842 178.9
[M+NH4]+ 356.27952 209.0
[M+K]+ 377.20886 183.2
[M+H-H2O]+ 321.24296 178.2
[M+HCOO]- 383.24390 181.6
[M+CH3COO]- 397.25955 190.3
[M+Na-2H]- 359.22037 191.1
[M]+ 338.24515 181.1
[M]- 338.24625 181.1
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.