CID 101348969

11-o-acetylcyathin a3

Structural Information

Molecular Formula
C22H32O4
SMILES
CC(C)C1=C2[C@H]3C[C@H](C(=CC(=O)[C@@]3(CC[C@]2(CC1)C)C)CO)OC(=O)C
InChI
InChI=1S/C22H32O4/c1-13(2)16-6-7-21(4)8-9-22(5)17(20(16)21)11-18(26-14(3)24)15(12-23)10-19(22)25/h10,13,17-18,23H,6-9,11-12H2,1-5H3/t17-,18-,21-,22-/m1/s1
InChIKey
XWNYJTMVXNAWFA-MCEIDBOGSA-N
Compound name
[(3aR,5aR,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-9-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.23007 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.23735 180.4
[M+Na]+ 383.21929 186.8
[M+NH4]+ 378.26389 188.9
[M+K]+ 399.19323 181.7
[M-H]- 359.22279 180.3
[M+Na-2H]- 381.20474 182.4
[M]+ 360.22952 181.3
[M]- 360.23062 181.3
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.