CID 129906646

Acetyl-hydroxy-isopropyl-trimethyl-[?]one

Structural Information

Molecular Formula
C22H30O3
SMILES
C/C/1=C/2\[C@@H]([C@]3(CC[C@]([C@@H]3C2C(=O)/C(=C/C=C1)/C)(C(C)C)O)C)C(=O)C
InChI
InChI=1S/C22H30O3/c1-12(2)22(25)11-10-21(6)18(15(5)23)16-13(3)8-7-9-14(4)19(24)17(16)20(21)22/h7-9,12,17-18,20,25H,10-11H2,1-6H3/b8-7-,14-9-,16-13+/t17?,18-,20+,21+,22+/m0/s1
InChIKey
NRAAECQFXWPMOI-HZBQIMIRSA-N
Compound name
(2R,3R,6S,7R,8E,10Z,12Z)-7-acetyl-3-hydroxy-6,9,13-trimethyl-3-propan-2-yltricyclo[6.6.0.02,6]tetradeca-8,10,12-trien-14-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.21948 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.22676 200.6
[M+Na]+ 365.20870 205.9
[M-H]- 341.21220 202.6
[M+NH4]+ 360.25330 210.6
[M+K]+ 381.18264 204.2
[M+H-H2O]+ 325.21674 197.4
[M+HCOO]- 387.21768 206.2
[M+CH3COO]- 401.23333 236.3
[M+Na-2H]- 363.19415 193.8
[M]+ 342.21893 200.5
[M]- 342.22003 200.5
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.