CID 21634730

Fs-1

Structural Information

Molecular Formula
C15H22O3
SMILES
CC1=C[C@@H]([C@@](CC1)(C)[C@]2(CC(=O)C=C2CO)C)O
InChI
InChI=1S/C15H22O3/c1-10-4-5-14(2,13(18)6-10)15(3)8-12(17)7-11(15)9-16/h6-7,13,16,18H,4-5,8-9H2,1-3H3/t13-,14-,15-/m0/s1
InChIKey
GGGYNDMJSLHHEM-KKUMJFAQSA-N
Compound name
(4S)-4-[(1R,2S)-2-hydroxy-1,4-dimethylcyclohex-3-en-1-yl]-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

250.15689 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16417 155.8
[M+Na]+ 273.14611 163.9
[M-H]- 249.14961 160.4
[M+NH4]+ 268.19071 178.0
[M+K]+ 289.12005 160.2
[M+H-H2O]+ 233.15415 152.0
[M+HCOO]- 295.15509 174.1
[M+CH3COO]- 309.17074 190.2
[M+Na-2H]- 271.13156 157.3
[M]+ 250.15634 154.1
[M]- 250.15744 154.1
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