PubChemLite - 2'',4'',6''-triacetylglycitin (C28H28O13)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)OC(=O)C)O)OC(=O)C

InChI

InChI=1S/C28H28O13/c1-13(29)36-12-23-26(38-14(2)30)25(34)27(39-15(3)31)28(41-23)40-22-10-20-18(9-21(22)35-4)24(33)19(11-37-20)16-5-7-17(32)8-6-16/h5-11,23,25-28,32,34H,12H2,1-4H3

InChIKey

AAOWDCXVOOKARC-UHFFFAOYSA-N

Compound name

[3,5-diacetyloxy-4-hydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-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]+	573.16028	226.9
[M+Na]+	595.14222	230.9
[M-H]-	571.14572	236.2
[M+NH4]+	590.18682	226.7
[M+K]+	611.11616	235.5
[M+H-H2O]+	555.15026	215.8
[M+HCOO]-	617.15120	237.4
[M+CH3COO]-	631.16685	254.9
[M+Na-2H]-	593.12767	223.8
[M]+	572.15245	237.5
[M]-	572.15355	237.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.16028

226.9

[M+Na]+

595.14222

230.9

[M-H]-

571.14572

236.2

[M+NH4]+

590.18682

226.7

[M+K]+

611.11616

235.5

[M+H-H2O]+

555.15026

215.8

[M+HCOO]-

617.15120

237.4

[M+CH3COO]-

631.16685

254.9

[M+Na-2H]-

593.12767

223.8

[M]+

572.15245

237.5

[M]-

572.15355

237.5

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

2'',4'',6''-triacetylglycitin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe