PubChemLite - Marein (C21H22O11)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1/C=C/C(=O)C2=C(C(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O

InChI

InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+/t15-,18-,19+,20-,21-/m1/s1

InChIKey

XGEYXJDOVMEJNG-HTFDPZBKSA-N

Compound name

(E)-3-(3,4-dihydroxyphenyl)-1-[2,3-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one

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	201.0
[M+Na]+	473.10542	204.9
[M-H]-	449.10892	201.5
[M+NH4]+	468.15002	202.8
[M+K]+	489.07936	203.3
[M+H-H2O]+	433.11346	192.3
[M+HCOO]-	495.11440	207.7
[M+CH3COO]-	509.13005	221.0
[M+Na-2H]-	471.09087	196.1
[M]+	450.11565	199.6
[M]-	450.11675	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.12348

201.0

[M+Na]+

473.10542

204.9

[M-H]-

449.10892

201.5

[M+NH4]+

468.15002

202.8

[M+K]+

489.07936

203.3

[M+H-H2O]+

433.11346

192.3

[M+HCOO]-

495.11440

207.7

[M+CH3COO]-

509.13005

221.0

[M+Na-2H]-

471.09087

196.1

[M]+

450.11565

199.6

[M]-

450.11675

199.6

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

Marein

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe