CID 11740874

Algestone acetonide

Structural Information

Molecular Formula
C24H34O4
SMILES
CC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)OC(O2)(C)C
InChI
InChI=1S/C24H34O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h12,17-20H,6-11,13H2,1-5H3/t17-,18+,19+,20-,22+,23+,24-/m1/s1
InChIKey
LSWBQIAZNGURQV-WTBIUSKOSA-N
Compound name
(1R,2S,4R,8S,9S,12S,13R)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

3528
Patents

386.2457 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.25298 191.3
[M+Na]+ 409.23492 198.5
[M-H]- 385.23842 197.7
[M+NH4]+ 404.27952 215.2
[M+K]+ 425.20886 194.8
[M+H-H2O]+ 369.24296 186.1
[M+HCOO]- 431.24390 197.0
[M+CH3COO]- 445.25955 200.4
[M+Na-2H]- 407.22037 191.2
[M]+ 386.24515 189.5
[M]- 386.24625 189.5
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.