CID 6479242

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

Structural Information

Molecular Formula
C20H29ClO5
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)\Cl)C)/C
InChI
InChI=1S/C20H29ClO5/c1-6-17-14(4)8-12(2)7-13(3)9-16(21)10-20(25,11-22)18(23)15(5)19(24)26-17/h8-9,13,15,17,22,25H,2,6-7,10-11H2,1,3-5H3/b14-8+,16-9-/t13-,15+,17-,20?/m0/s1
InChIKey
CGUZQJIBCFQKJK-OFAHGWRSSA-N
Compound name
(3R,7Z,9S,12E,14S)-7-chloro-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

384.17035 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.17763 185.4
[M+Na]+ 407.15957 194.5
[M-H]- 383.16307 186.6
[M+NH4]+ 402.20417 196.2
[M+K]+ 423.13351 190.6
[M+H-H2O]+ 367.16761 185.7
[M+HCOO]- 429.16855 194.6
[M+CH3COO]- 443.18420 211.2
[M+Na-2H]- 405.14502 181.7
[M]+ 384.16980 185.1
[M]- 384.17090 185.1
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.