CID 139033589

Q35479640

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

0
Patents

358.21442 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.22170 211.1
[M+Na]+ 381.20364 213.2
[M-H]- 357.20714 210.1
[M+NH4]+ 376.24824 220.0
[M+K]+ 397.17758 211.1
[M+H-H2O]+ 341.21168 204.1
[M+HCOO]- 403.21262 208.4
[M+CH3COO]- 417.22827 210.4
[M+Na-2H]- 379.18909 206.7
[M]+ 358.21387 207.3
[M]- 358.21497 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.