CID 6440973

Dtxsid601113147

Structural Information

Molecular Formula
C18H28O4
SMILES
C[C@H]1CC/C=C(/[C@H](/C=C/[C@@](/C=C/C(=O)O[C@@H]1C)(C)O)OC)\C
InChI
InChI=1S/C18H28O4/c1-13-7-6-8-14(2)16(21-5)9-11-18(4,20)12-10-17(19)22-15(13)3/h8-13,15-16,20H,6-7H2,1-5H3/b11-9+,12-10+,14-8+/t13-,15+,16-,18+/m0/s1
InChIKey
BYWWNDLILWPPJP-REXWONOSSA-N
Compound name
(3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

15
References

144
Patents

308.19876 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.20604 169.9
[M+Na]+ 331.18798 177.5
[M-H]- 307.19148 172.2
[M+NH4]+ 326.23258 183.1
[M+K]+ 347.16192 177.0
[M+H-H2O]+ 291.19602 168.4
[M+HCOO]- 353.19696 186.7
[M+CH3COO]- 367.21261 198.7
[M+Na-2H]- 329.17343 170.5
[M]+ 308.19821 168.7
[M]- 308.19931 168.7
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