PubChemLite - 2-[3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (C25H38O16)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O

InChI

InChI=1S/C25H38O16/c26-6-11-14(29)17(32)19(34)23(37-11)40-21-16(31)13(8-28)39-25(36-9-10-4-2-1-3-5-10)22(21)41-24-20(35)18(33)15(30)12(7-27)38-24/h1-5,11-35H,6-9H2

InChIKey

BEDWWZCYHCGAKV-UHFFFAOYSA-N

Compound name

2-[3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	595.22328	233.4
[M+Na]+	617.20522	234.1
[M-H]-	593.20872	226.1
[M+NH4]+	612.24982	232.8
[M+K]+	633.17916	233.0
[M+H-H2O]+	577.21326	225.6
[M+HCOO]-	639.21420	234.8
[M+CH3COO]-	653.22985	239.0
[M+Na-2H]-	615.19067	256.6
[M]+	594.21545	233.4
[M]-	594.21655	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.22328

233.4

[M+Na]+

617.20522

234.1

[M-H]-

593.20872

226.1

[M+NH4]+

612.24982

232.8

[M+K]+

633.17916

233.0

[M+H-H2O]+

577.21326

225.6

[M+HCOO]-

639.21420

234.8

[M+CH3COO]-

653.22985

239.0

[M+Na-2H]-

615.19067

256.6

[M]+

594.21545

233.4

[M]-

594.21655

233.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-[3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe