CID 6438436

Flexibilide

Structural Information

Molecular Formula
C20H30O4
SMILES
C/C/1=C/CC[C@@]([C@@H]2C[C@H](CC[C@@]3([C@H](O3)CC1)C)C(=C)C(=O)O2)(C)O
InChI
InChI=1S/C20H30O4/c1-13-6-5-10-19(3,22)17-12-15(14(2)18(21)23-17)9-11-20(4)16(24-20)8-7-13/h6,15-17,22H,2,5,7-12H2,1,3-4H3/b13-6-/t15-,16+,17-,19+,20+/m0/s1
InChIKey
YKKJETNBRNDYKN-BZLNSZKZSA-N
Compound name
(1S,4R,6R,9Z,13R,14S)-13-hydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

334.21442 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.22170 177.7
[M+Na]+ 357.20364 185.5
[M-H]- 333.20714 180.4
[M+NH4]+ 352.24824 187.8
[M+K]+ 373.17758 186.3
[M+H-H2O]+ 317.21168 177.0
[M+HCOO]- 379.21262 185.1
[M+CH3COO]- 393.22827 206.9
[M+Na-2H]- 355.18909 180.6
[M]+ 334.21387 176.6
[M]- 334.21497 176.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.