CID 71587142

Acolamone

Structural Information

Molecular Formula
C15H24O
SMILES
CC(C)[C@@H]1CC[C@]2(CCCC(=C)[C@@H]2C1=O)C
InChI
InChI=1S/C15H24O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h10,12-13H,3,5-9H2,1-2,4H3/t12-,13+,15+/m0/s1
InChIKey
TYQALBNCJWAILN-GZBFAFLISA-N
Compound name
(2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

220.18271 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.18999 152.1
[M+Na]+ 243.17193 157.2
[M-H]- 219.17543 155.5
[M+NH4]+ 238.21653 173.8
[M+K]+ 259.14587 154.2
[M+H-H2O]+ 203.17997 147.0
[M+HCOO]- 265.18091 166.7
[M+CH3COO]- 279.19656 192.9
[M+Na-2H]- 241.15738 153.2
[M]+ 220.18216 146.4
[M]- 220.18326 146.4
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