CID 6479240

(3r,7e,9s,12e,14s)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,9,13-trimethyl-11-methylene-1-oxacyclotetradeca-7,12-diene-2,4-dione

Structural Information

Molecular Formula
C20H30O5
SMILES
CC[C@H]1/C(=C/C(=C)C[C@@H](/C=C/CC(C(=O)[C@H](C(=O)O1)C)(CO)O)C)/C
InChI
InChI=1S/C20H30O5/c1-6-17-15(4)11-14(3)10-13(2)8-7-9-20(24,12-21)18(22)16(5)19(23)25-17/h7-8,11,13,16-17,21,24H,3,6,9-10,12H2,1-2,4-5H3/b8-7+,15-11+/t13-,16-,17+,20?/m1/s1
InChIKey
JGVDQHBHLCHHMJ-JYZROOBHSA-N
Compound name
(3R,7E,9S,12E,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

350.20932 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.21660 179.8
[M+Na]+ 373.19854 187.3
[M-H]- 349.20204 180.6
[M+NH4]+ 368.24314 190.7
[M+K]+ 389.17248 185.2
[M+H-H2O]+ 333.20658 178.9
[M+HCOO]- 395.20752 193.4
[M+CH3COO]- 409.22317 206.2
[M+Na-2H]- 371.18399 177.1
[M]+ 350.20877 177.0
[M]- 350.20987 177.0
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.