CID 57347215

123920-26-3

Structural Information

Molecular Formula
C21H34O5
SMILES
CCC[C@](COC(C)(C)C)([C@@H](C[C@@H](C=O)OCC1=CC=CC=C1)OC)O
InChI
InChI=1S/C21H34O5/c1-6-12-21(23,16-26-20(2,3)4)19(24-5)13-18(14-22)25-15-17-10-8-7-9-11-17/h7-11,14,18-19,23H,6,12-13,15-16H2,1-5H3/t18-,19+,21-/m0/s1
InChIKey
PWKLLBRXPMPRAI-ZVDOUQERSA-N
Compound name
(2S,4R,5S)-5-hydroxy-4-methoxy-5-[(2-methylpropan-2-yl)oxymethyl]-2-phenylmethoxyoctanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.24063 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.24791 192.8
[M+Na]+ 389.22985 194.9
[M-H]- 365.23335 193.4
[M+NH4]+ 384.27445 204.3
[M+K]+ 405.20379 193.6
[M+H-H2O]+ 349.23789 185.8
[M+HCOO]- 411.23883 208.0
[M+CH3COO]- 425.25448 215.7
[M+Na-2H]- 387.21530 193.9
[M]+ 366.24008 199.4
[M]- 366.24118 199.4
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.