CID 139033589

Schembl29411822

Structural Information

Molecular Formula
C22H30O4
SMILES
C[C@@]12CCC[C@@]3([C@@H]1C[C@H]([C@]45[C@H]3C[C@H](CC4)C(=C)C5=O)O)C(=O)COCC2
InChI
InChI=1S/C22H30O4/c1-13-14-4-7-22(19(13)25)16(10-14)21-6-3-5-20(2,15(21)11-17(22)23)8-9-26-12-18(21)24/h14-17,23H,1,3-12H2,2H3/t14-,15+,16-,17+,20-,21-,22+/m0/s1
InChIKey
RCPPZYXWUAJXMA-KGYWYPJXSA-N
Compound name
(1S,2S,4S,7R,8R,10R,11S)-8-hydroxy-11-methyl-5-methylidene-14-oxapentacyclo[9.5.3.24,7.01,10.02,7]henicosane-6,16-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

358.21442 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.221696 211.1
[M+Na]+ 381.203638 213.2
[M-H]- 357.207144 210.1
[M+NH4]+ 376.248243 220.0
[M+K]+ 397.177578 211.1
[M+H-H2O]+ 341.211680 204.1
[M+HCOO]- 403.212621 208.4
[M+CH3COO]- 417.228271 210.4
[M+Na-2H]- 379.189086 206.7
[M]+ 358.21387142 207.3
[M]- 358.21496858 207.3
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.