CID 32327

Algestone acetophenide

Structural Information

Molecular Formula
C29H36O4
SMILES
CC(=O)[C@@]12[C@@H](C[C@@H]3C1(CC[C@H]4C3CCC5=CC(=O)CCC45C)C)OC(O2)(C)C6=CC=CC=C6
InChI
InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22?,23-,24-,25+,26?,27?,28?,29+/m0/s1
InChIKey
AHBKIEXBQNRDNL-JRLVXNONSA-N
Compound name
(2S,4R,8S,12S)-8-acetyl-6,9,13-trimethyl-6-phenyl-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

102
References

1119
Patents

448.26135 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.26863 208.5
[M+Na]+ 471.25057 217.7
[M+NH4]+ 466.29517 222.7
[M+K]+ 487.22451 207.0
[M-H]- 447.25407 214.9
[M+Na-2H]- 469.23602 211.8
[M]+ 448.26080 212.3
[M]- 448.26190 212.3
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

patents stripe