CID 207341

Ketolyoniol a

Structural Information

Molecular Formula
C22H32O7
SMILES
CC(=O)O[C@@H]1C(=O)C23C[C@H](CC[C@H]2[C@@]([C@H]4[C@]1(C([C@@H]5[C@H]4O5)(C)C)O)(C)O)[C@](C3)(C)O
InChI
InChI=1S/C22H32O7/c1-10(23)28-17-15(24)21-8-11(19(4,25)9-21)6-7-12(21)20(5,26)14-13-16(29-13)18(2,3)22(14,17)27/h11-14,16-17,25-27H,6-9H2,1-5H3/t11-,12-,13-,14-,16-,17+,19+,20+,21?,22-/m0/s1
InChIKey
IOFIKUYTFHNVGL-VKJWGNSKSA-N
Compound name
[(3S,4R,6R,8S,9S,10R,11R,14S,15R)-4,10,15-trihydroxy-5,5,10,15-tetramethyl-2-oxo-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.2148 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.22208 186.9
[M+Na]+ 431.20402 195.8
[M-H]- 407.20752 191.0
[M+NH4]+ 426.24862 205.3
[M+K]+ 447.17796 192.8
[M+H-H2O]+ 391.21206 187.6
[M+HCOO]- 453.21300 188.8
[M+CH3COO]- 467.22865 195.0
[M+Na-2H]- 429.18947 189.6
[M]+ 408.21425 190.8
[M]- 408.21535 190.8
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.