CID 173650

Ml 236c

Structural Information

Molecular Formula
C18H26O3
SMILES
C[C@H]1C=CC2=CCCC[C@@H]2[C@H]1CC[C@@H]3C[C@H](CC(=O)O3)O
InChI
InChI=1S/C18H26O3/c1-12-6-7-13-4-2-3-5-17(13)16(12)9-8-15-10-14(19)11-18(20)21-15/h4,6-7,12,14-17,19H,2-3,5,8-11H2,1H3/t12-,14+,15+,16-,17-/m0/s1
InChIKey
NXIASLUNMKAUTN-WFKFIOEPSA-N
Compound name
(4R,6R)-6-[2-[(1S,2S,8aR)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

37
Patents

290.1882 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.19548 169.8
[M+Na]+ 313.17742 173.4
[M-H]- 289.18092 175.1
[M+NH4]+ 308.22202 184.2
[M+K]+ 329.15136 170.4
[M+H-H2O]+ 273.18546 162.3
[M+HCOO]- 335.18640 182.2
[M+CH3COO]- 349.20205 201.6
[M+Na-2H]- 311.16287 170.5
[M]+ 290.18765 164.3
[M]- 290.18875 164.3
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

patents stripe