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]+ 381.263576 198.4
[M+Na]+ 403.245518 199.7
[M-H]- 379.249024 203.2
[M+NH4]+ 398.290123 210.0
[M+K]+ 419.219458 200.2
[M+H-H2O]+ 363.253560 191.6
[M+HCOO]- 425.254501 212.5
[M+CH3COO]- 439.270151 217.5
[M+Na-2H]- 401.230966 196.2
[M]+ 380.25575142 203.6
[M]- 380.25684858 203.6
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.