CID 129906527

(1r,3as,4s,5e,7z,9e,12ar)-4-acetyl-1-hydroxy-1-isopropyl-3a,6,10-trimethyl-3,4,12,12a-tetrahydro-2h-cyclopenta[11]annulen-11-one

Structural Information

Molecular Formula
C22H32O3
SMILES
C/C/1=C\[C@@H]([C@]2(CC[C@]([C@@H]2CC(=O)/C(=C/C=C1)/C)(C(C)C)O)C)C(=O)C
InChI
InChI=1S/C22H32O3/c1-14(2)22(25)11-10-21(6)18(17(5)23)12-15(3)8-7-9-16(4)19(24)13-20(21)22/h7-9,12,14,18,20,25H,10-11,13H2,1-6H3/b8-7-,15-12+,16-9+/t18-,20-,21-,22-/m1/s1
InChIKey
APZQOFASUMOMLX-RJMFJWGBSA-N
Compound name
(1R,3aS,4S,5E,7Z,9E,12aR)-4-acetyl-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,12,12a-tetrahydro-2H-cyclopenta[11]annulen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.23514 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.24242 179.8
[M+Na]+ 367.22436 187.1
[M-H]- 343.22786 181.1
[M+NH4]+ 362.26896 197.6
[M+K]+ 383.19830 184.1
[M+H-H2O]+ 327.23240 179.6
[M+HCOO]- 389.23334 194.5
[M+CH3COO]- 403.24899 210.0
[M+Na-2H]- 365.20981 176.7
[M]+ 344.23459 177.9
[M]- 344.23569 177.9
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.