CID 90469874

136781-79-8

Structural Information

Molecular Formula
C21H34O5
SMILES
CCCC[C@@H]([C@@H](C[C@@H]([C@H]1COC(O1)(C)C)OCC2=CC=CC=C2)OC)O
InChI
InChI=1S/C21H34O5/c1-5-6-12-17(22)18(23-4)13-19(20-15-25-21(2,3)26-20)24-14-16-10-8-7-9-11-16/h7-11,17-20,22H,5-6,12-15H2,1-4H3/t17-,18+,19-,20+/m0/s1
InChIKey
AOGNNEJTJVVELO-ZGXWSNOMSA-N
Compound name
(1S,3R,4S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-1-phenylmethoxyoctan-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.24063 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.24791 193.8
[M+Na]+ 389.22985 195.6
[M-H]- 365.23335 198.8
[M+NH4]+ 384.27445 206.0
[M+K]+ 405.20379 196.3
[M+H-H2O]+ 349.23789 187.1
[M+HCOO]- 411.23883 208.2
[M+CH3COO]- 425.25448 214.6
[M+Na-2H]- 387.21530 192.1
[M]+ 366.24008 198.6
[M]- 366.24118 198.6
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.