CID 90469875

136781-81-2

Structural Information

Molecular Formula
C22H36O5
SMILES
CCCCC[C@@H]([C@@H](C[C@@H]([C@H]1COC(O1)(C)C)OCC2=CC=CC=C2)OC)O
InChI
InChI=1S/C22H36O5/c1-5-6-8-13-18(23)19(24-4)14-20(21-16-26-22(2,3)27-21)25-15-17-11-9-7-10-12-17/h7,9-12,18-21,23H,5-6,8,13-16H2,1-4H3/t18-,19+,20-,21+/m0/s1
InChIKey
CSEYSTSQDZMWAI-JSXRDJHFSA-N
Compound name
(1S,3R,4S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-1-phenylmethoxynonan-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.2563 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.26358 195.2
[M+Na]+ 403.24552 202.7
[M+NH4]+ 398.29012 201.5
[M+K]+ 419.21946 198.4
[M-H]- 379.24902 198.5
[M+Na-2H]- 401.23097 197.6
[M]+ 380.25575 197.1
[M]- 380.25685 197.1
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.