PubChemLite - Ns00117647 (C21H22O11)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H22O11/c22-10-4-1-9(2-5-10)3-6-12(23)15-13(24)7-11(8-14(15)25)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h1-2,4-5,7-8,16-19,21-22,24-28H,3,6H2,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1

InChIKey

RJFGKPUMNZYKLG-ZFORQUDYSA-N

Compound name

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

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]+	451.12348	199.0
[M+Na]+	473.10542	202.2
[M-H]-	449.10892	200.5
[M+NH4]+	468.15002	201.1
[M+K]+	489.07936	201.8
[M+H-H2O]+	433.11346	190.3
[M+HCOO]-	495.11440	206.3
[M+CH3COO]-	509.13005	222.6
[M+Na-2H]-	471.09087	194.2
[M]+	450.11565	198.4
[M]-	450.11675	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.12348

199.0

[M+Na]+

473.10542

202.2

[M-H]-

449.10892

200.5

[M+NH4]+

468.15002

201.1

[M+K]+

489.07936

201.8

[M+H-H2O]+

433.11346

190.3

[M+HCOO]-

495.11440

206.3

[M+CH3COO]-

509.13005

222.6

[M+Na-2H]-

471.09087

194.2

[M]+

450.11565

198.4

[M]-

450.11675

198.4

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

Ns00117647

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe