CID 469208

Ent-kaurane-16.beta.,17,19-triol

Structural Information

Molecular Formula
C20H34O3
SMILES
C[C@]1(CCC[C@@]2(C1CCC34C2CC[C@@H](C3)[C@@](C4)(CO)O)C)CO
InChI
InChI=1S/C20H34O3/c1-17(12-21)7-3-8-18(2)15(17)6-9-19-10-14(4-5-16(18)19)20(23,11-19)13-22/h14-16,21-23H,3-13H2,1-2H3/t14-,15?,16?,17-,18+,19?,20+/m0/s1
InChIKey
VAKACABDOYKFHJ-IAYUMGSBSA-N
Compound name
(5R,9S,13S,14S)-5,14-bis(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.2508 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.25808 183.2
[M+Na]+ 345.24002 187.8
[M-H]- 321.24352 182.6
[M+NH4]+ 340.28462 207.9
[M+K]+ 361.21396 181.5
[M+H-H2O]+ 305.24806 177.8
[M+HCOO]- 367.24900 188.0
[M+CH3COO]- 381.26465 190.5
[M+Na-2H]- 343.22547 185.4
[M]+ 322.25025 176.1
[M]- 322.25135 176.1
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

No patent data available for this compound.