PubChemLite - Precarthamin (C21H24O11)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1/C=C/C(C2=C(C(=C(C=C2O)O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O

InChI

InChI=1S/C21H24O11/c22-8-14-16(27)18(29)19(30)21(31-14)32-20-13(26)7-12(25)15(17(20)28)11(24)6-3-9-1-4-10(23)5-2-9/h1-7,11,14,16,18-19,21-30H,8H2/b6-3+

InChIKey

YIJNZIXWHVONBS-ZZXKWVIFSA-N

Compound name

2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enyl]phenoxy]oxane-3,4,5-triol

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]+	453.13915	202.5
[M+Na]+	475.12109	205.7
[M-H]-	451.12459	201.7
[M+NH4]+	470.16569	203.7
[M+K]+	491.09503	204.1
[M+H-H2O]+	435.12913	194.0
[M+HCOO]-	497.13007	207.5
[M+CH3COO]-	511.14572	220.0
[M+Na-2H]-	473.10654	197.1
[M]+	452.13132	200.1
[M]-	452.13242	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.13915

202.5

[M+Na]+

475.12109

205.7

[M-H]-

451.12459

201.7

[M+NH4]+

470.16569

203.7

[M+K]+

491.09503

204.1

[M+H-H2O]+

435.12913

194.0

[M+HCOO]-

497.13007

207.5

[M+CH3COO]-

511.14572

220.0

[M+Na-2H]-

473.10654

197.1

[M]+

452.13132

200.1

[M]-

452.13242

200.1

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

Precarthamin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe