CID 171120139

Ent-3-oxo,14alpha,16beta,17-trihydroxyatisane

Structural Information

Molecular Formula
C20H32O4
SMILES
C[C@@]12CCC(=O)C([C@H]1CC[C@]34[C@H]2C[C@H](C[C@@H]3O)[C@](C4)(CO)O)(C)C
InChI
InChI=1S/C20H32O4/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/h12-14,16,21,23-24H,4-11H2,1-3H3/t12-,13-,14+,16+,18-,19+,20+/m1/s1
InChIKey
IDEMAPKQEHHDJP-MHMVHWBXSA-N
Compound name
(1S,4S,9S,10S,12R,13R,15S)-13,15-dihydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.23007 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.23735 182.4
[M+Na]+ 359.21929 186.8
[M-H]- 335.22279 177.5
[M+NH4]+ 354.26389 206.9
[M+K]+ 375.19323 181.1
[M+H-H2O]+ 319.22733 175.0
[M+HCOO]- 381.22827 180.5
[M+CH3COO]- 395.24392 188.3
[M+Na-2H]- 357.20474 188.7
[M]+ 336.22952 179.2
[M]- 336.23062 179.2
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.