149022-23-1 (C25H38O16)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O

InChI

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

InChIKey

ZJEBYRRLXCRZQN-UHFFFAOYSA-N

Compound name

2-[[3,5-dihydroxy-6-phenylmethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-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]+	595.223276	233.4
[M+Na]+	617.205218	234.1
[M-H]-	593.208724	226.1
[M+NH4]+	612.249823	232.8
[M+K]+	633.179158	233.0
[M+H-H2O]+	577.213260	225.6
[M+HCOO]-	639.214201	234.8
[M+CH3COO]-	653.229851	239.0
[M+Na-2H]-	615.190666	256.6
[M]+	594.21545142	233.4
[M]-	594.21654858	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.223276

233.4

[M+Na]+

617.205218

234.1

[M-H]-

593.208724

226.1

[M+NH4]+

612.249823

232.8

[M+K]+

633.179158

233.0

[M+H-H2O]+

577.213260

225.6

[M+HCOO]-

639.214201

234.8

[M+CH3COO]-

653.229851

239.0

[M+Na-2H]-

615.190666

256.6

[M]+

594.21545142

233.4

[M]-

594.21654858

233.4

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

149022-23-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe