PubChemLite - 6''-o-acetylglycitin (C24H24O11)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)O)O)O

InChI

InChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)34-18-8-16-14(7-17(18)31-2)20(27)15(9-33-16)12-3-5-13(26)6-4-12/h3-9,19,21-24,26,28-30H,10H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1

InChIKey

DUBPGEJGGVZKDD-PFKOEMKTSA-N

Compound name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-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]+	489.13915	210.8
[M+Na]+	511.12109	216.6
[M-H]-	487.12459	218.2
[M+NH4]+	506.16569	213.3
[M+K]+	527.09503	218.0
[M+H-H2O]+	471.12913	200.5
[M+HCOO]-	533.13007	221.1
[M+CH3COO]-	547.14572	235.3
[M+Na-2H]-	509.10654	209.9
[M]+	488.13132	216.7
[M]-	488.13242	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.13915

210.8

[M+Na]+

511.12109

216.6

[M-H]-

487.12459

218.2

[M+NH4]+

506.16569

213.3

[M+K]+

527.09503

218.0

[M+H-H2O]+

471.12913

200.5

[M+HCOO]-

533.13007

221.1

[M+CH3COO]-

547.14572

235.3

[M+Na-2H]-

509.10654

209.9

[M]+

488.13132

216.7

[M]-

488.13242

216.7

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

6''-o-acetylglycitin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe