CID 470826

Butyl-hydroxy-(2-hydroxyacetyl)-dimethyl-[?]one

Structural Information

Molecular Formula
C26H36O6
SMILES
CCCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)C
InChI
InChI=1S/C26H36O6/c1-4-5-6-22-31-21-12-18-17-8-7-15-11-16(28)9-10-24(15,2)23(17)19(29)13-25(18,3)26(21,32-22)20(30)14-27/h9-11,17-19,21-23,27,29H,4-8,12-14H2,1-3H3/t17-,18-,19-,21+,22?,23+,24-,25-,26+/m0/s1
InChIKey
ZLJUJADSMLOUDO-UQDRGZAPSA-N
Compound name
(1S,2S,4R,8S,9S,11S,12S,13R)-6-butyl-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

444.2512 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.25848 206.3
[M+Na]+ 467.24042 211.9
[M-H]- 443.24392 210.1
[M+NH4]+ 462.28502 224.8
[M+K]+ 483.21436 208.0
[M+H-H2O]+ 427.24846 202.1
[M+HCOO]- 489.24940 210.0
[M+CH3COO]- 503.26505 213.4
[M+Na-2H]- 465.22587 205.0
[M]+ 444.25065 206.3
[M]- 444.25175 206.3
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

No patent data available for this compound.