28868-67-9 (C24H32O16)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)OC2C3COC(O3)C(C2OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C24H32O16/c1-9(25)31-7-15-17(33-10(2)26)19(34-11(3)27)22(37-14(6)30)24(39-15)40-18-16-8-32-23(38-16)21(36-13(5)29)20(18)35-12(4)28/h15-24H,7-8H2,1-6H3

InChIKey

JPYANUNAAANZGA-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-[(3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl)oxy]oxan-2-yl]methyl acetate

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]+	577.176276	213.1
[M+Na]+	599.158218	213.0
[M-H]-	575.161724	219.1
[M+NH4]+	594.202823	215.1
[M+K]+	615.132158	222.3
[M+H-H2O]+	559.166260	208.6
[M+HCOO]-	621.167201	219.3
[M+CH3COO]-	635.182851	257.5
[M+Na-2H]-	597.143666	250.4
[M]+	576.16845142	227.0
[M]-	576.16954858	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.176276

213.1

[M+Na]+

599.158218

213.0

[M-H]-

575.161724

219.1

[M+NH4]+

594.202823

215.1

[M+K]+

615.132158

222.3

[M+H-H2O]+

559.166260

208.6

[M+HCOO]-

621.167201

219.3

[M+CH3COO]-

635.182851

257.5

[M+Na-2H]-

597.143666

250.4

[M]+

576.16845142

227.0

[M]-

576.16954858

227.0

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

28868-67-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe