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]+ 251.12779 148.6
[M+Na]+ 273.10973 157.7
[M-H]- 249.11323 156.5
[M+NH4]+ 268.15433 165.3
[M+K]+ 289.08367 156.3
[M+H-H2O]+ 233.11777 146.9
[M+HCOO]- 295.11871 160.8
[M+CH3COO]- 309.13436 160.5
[M+Na-2H]- 271.09518 151.4
[M]+ 250.11996 148.9
[M]- 250.12106 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.