CID 13893574

Phenylethanol + hex-pen

Structural Information

Molecular Formula
C19H28O10
SMILES
C1C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=CC=C3)O)O)O)O)(CO)O
InChI
InChI=1S/C19H28O10/c20-9-19(25)10-28-18(16(19)24)27-8-12-13(21)14(22)15(23)17(29-12)26-7-6-11-4-2-1-3-5-11/h1-5,12-18,20-25H,6-10H2
InChIKey
GZSQKOFXMZDKPV-UHFFFAOYSA-N
Compound name
2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-phenylethoxy)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

416.16824 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.17552 192.0
[M+Na]+ 439.15746 194.6
[M-H]- 415.16096 194.8
[M+NH4]+ 434.20206 199.0
[M+K]+ 455.13140 194.6
[M+H-H2O]+ 399.16550 185.9
[M+HCOO]- 461.16644 200.2
[M+CH3COO]- 475.18209 211.8
[M+Na-2H]- 437.14291 190.8
[M]+ 416.16769 192.1
[M]- 416.16879 192.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe