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]+ 367.247906 193.8
[M+Na]+ 389.229848 195.6
[M-H]- 365.233354 198.8
[M+NH4]+ 384.274453 206.0
[M+K]+ 405.203788 196.3
[M+H-H2O]+ 349.237890 187.1
[M+HCOO]- 411.238831 208.2
[M+CH3COO]- 425.254481 214.6
[M+Na-2H]- 387.215296 192.1
[M]+ 366.24008142 198.6
[M]- 366.24117858 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.