CID 14396630

Juvabiol

Structural Information

Molecular Formula
C16H28O3
SMILES
C[C@H](C[C@H](CC(C)C)O)[C@@H]1CCC(=CC1)C(=O)OC
InChI
InChI=1S/C16H28O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,11-13,15,17H,5-6,8-10H2,1-4H3/t12-,13+,15+/m1/s1
InChIKey
KVQQCXYORPHUQU-IPYPFGDCSA-N
Compound name
methyl (4R)-4-[(2R,4S)-4-hydroxy-6-methylheptan-2-yl]cyclohexene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.20386 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.211136 168.2
[M+Na]+ 291.193078 170.4
[M-H]- 267.196584 169.0
[M+NH4]+ 286.237683 183.7
[M+K]+ 307.167018 169.3
[M+H-H2O]+ 251.201120 162.0
[M+HCOO]- 313.202061 182.9
[M+CH3COO]- 327.217711 199.7
[M+Na-2H]- 289.178526 164.6
[M]+ 268.20331142 167.3
[M]- 268.20440858 167.3
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.