PubChemLite - Ns00117280 (C21H22O10)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C=O)O)O)O)O)O)O

InChI

InChI=1S/C21H22O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-9,16,18-21,23-24,26-29H,3,6H2/t16-,18-,19+,20-,21-/m1/s1

InChIKey

BQYYEYGIAKEJPL-QNDFHXLGSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carbaldehyde

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]+	435.12858	197.2
[M+Na]+	457.11052	201.6
[M-H]-	433.11402	200.1
[M+NH4]+	452.15512	200.9
[M+K]+	473.08446	200.1
[M+H-H2O]+	417.11856	188.4
[M+HCOO]-	479.11950	206.9
[M+CH3COO]-	493.13515	220.5
[M+Na-2H]-	455.09597	193.7
[M]+	434.12075	197.4
[M]-	434.12185	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.12858

197.2

[M+Na]+

457.11052

201.6

[M-H]-

433.11402

200.1

[M+NH4]+

452.15512

200.9

[M+K]+

473.08446

200.1

[M+H-H2O]+

417.11856

188.4

[M+HCOO]-

479.11950

206.9

[M+CH3COO]-

493.13515

220.5

[M+Na-2H]-

455.09597

193.7

[M]+

434.12075

197.4

[M]-

434.12185

197.4

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

Ns00117280

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe