PubChemLite - 6''-o-acetyldaidzin (C23H22O10)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)O)O)O

InChI

InChI=1S/C23H22O10/c1-11(24)30-10-18-20(27)21(28)22(29)23(33-18)32-14-6-7-15-17(8-14)31-9-16(19(15)26)12-2-4-13(25)5-3-12/h2-9,18,20-23,25,27-29H,10H2,1H3/t18-,20-,21+,22-,23-/m1/s1

InChIKey

ZMOZJTDOTOZVRT-DODNOZFWSA-N

Compound name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-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]+	459.12858	203.9
[M+Na]+	481.11052	209.8
[M-H]-	457.11402	211.2
[M+NH4]+	476.15512	207.6
[M+K]+	497.08446	210.2
[M+H-H2O]+	441.11856	194.0
[M+HCOO]-	503.11950	214.5
[M+CH3COO]-	517.13515	228.3
[M+Na-2H]-	479.09597	203.8
[M]+	458.12075	207.6
[M]-	458.12185	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.12858

203.9

[M+Na]+

481.11052

209.8

[M-H]-

457.11402

211.2

[M+NH4]+

476.15512

207.6

[M+K]+

497.08446

210.2

[M+H-H2O]+

441.11856

194.0

[M+HCOO]-

503.11950

214.5

[M+CH3COO]-

517.13515

228.3

[M+Na-2H]-

479.09597

203.8

[M]+

458.12075

207.6

[M]-

458.12185

207.6

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

6''-o-acetyldaidzin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe