CID 129905856

(1s,3r,7s,9s,10r,12r,14s)-10-hydroxy-9-methyl-4-methylidene-6,13-dioxatetracyclo[8.4.0.03,7.012,14]tetradecan-5-one

Structural Information

Molecular Formula
C14H18O4
SMILES
C[C@H]1C[C@H]2[C@H](C[C@@H]3[C@]1(C[C@@H]4[C@H]3O4)O)C(=C)C(=O)O2
InChI
InChI=1S/C14H18O4/c1-6-3-10-8(7(2)13(15)18-10)4-9-12-11(17-12)5-14(6,9)16/h6,8-12,16H,2-5H2,1H3/t6-,8+,9-,10-,11+,12-,14+/m0/s1
InChIKey
NHALSUAOGQEYHF-OKYDTIDOSA-N
Compound name
(1S,3R,7S,9S,10R,12R,14S)-10-hydroxy-9-methyl-4-methylidene-6,13-dioxatetracyclo[8.4.0.03,7.012,14]tetradecan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.12051 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.127786 148.6
[M+Na]+ 273.109728 157.7
[M-H]- 249.113234 156.5
[M+NH4]+ 268.154333 165.3
[M+K]+ 289.083668 156.3
[M+H-H2O]+ 233.117770 146.9
[M+HCOO]- 295.118711 160.8
[M+CH3COO]- 309.134361 160.5
[M+Na-2H]- 271.095176 151.4
[M]+ 250.11996142 148.9
[M]- 250.12105858 148.9
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.