CID 5282031

10-deoxymethynolide

Structural Information

Molecular Formula
C17H28O4
SMILES
CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O)C)C)C
InChI
InChI=1S/C17H28O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15-16,19H,6,9H2,1-5H3/b8-7+/t10-,11-,12+,13-,15-,16+/m1/s1
InChIKey
NZUJVBSYQXETNF-PQWITYJESA-N
Compound name
(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

69
Patents

296.19876 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.20604 168.0
[M+Na]+ 319.18798 178.6
[M+NH4]+ 314.23258 173.0
[M+K]+ 335.16192 173.7
[M-H]- 295.19148 170.3
[M+Na-2H]- 317.17343 169.3
[M]+ 296.19821 169.7
[M]- 296.19931 169.7
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

patents stripe