CID 6479244

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

Structural Information

Molecular Formula
C21H32O5S
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)\SC)C)/C
InChI
InChI=1S/C21H32O5S/c1-7-18-15(4)9-13(2)8-14(3)10-17(27-6)11-21(25,12-22)19(23)16(5)20(24)26-18/h9-10,14,16,18,22,25H,2,7-8,11-12H2,1,3-6H3/b15-9+,17-10-/t14-,16+,18-,21?/m0/s1
InChIKey
LRQSUMUIBKNZKW-CJAJMRFHSA-N
Compound name
(3R,7Z,9S,12E,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,9,13-trimethyl-11-methylidene-7-methylsulfanyl-1-oxacyclotetradeca-7,12-diene-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

396.19705 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.20433 188.9
[M+Na]+ 419.18627 196.1
[M-H]- 395.18977 189.5
[M+NH4]+ 414.23087 198.6
[M+K]+ 435.16021 192.9
[M+H-H2O]+ 379.19431 188.2
[M+HCOO]- 441.19525 197.1
[M+CH3COO]- 455.21090 214.1
[M+Na-2H]- 417.17172 183.4
[M]+ 396.19650 189.1
[M]- 396.19760 189.1
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.