PubChemLite - Isorhapontin (C21H24O9)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O

InChI

InChI=1S/C21H24O9/c1-28-16-8-11(4-5-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1

InChIKey

KLPUXMNQDCUPNO-DXKBKAGUSA-N

Compound name

(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)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]+	421.14931	197.1
[M+Na]+	443.13125	202.0
[M-H]-	419.13475	200.0
[M+NH4]+	438.17585	201.8
[M+K]+	459.10519	199.5
[M+H-H2O]+	403.13929	188.3
[M+HCOO]-	465.14023	207.5
[M+CH3COO]-	479.15588	216.7
[M+Na-2H]-	441.11670	194.3
[M]+	420.14148	197.1
[M]-	420.14258	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.14931

197.1

[M+Na]+

443.13125

202.0

[M-H]-

419.13475

200.0

[M+NH4]+

438.17585

201.8

[M+K]+

459.10519

199.5

[M+H-H2O]+

403.13929

188.3

[M+HCOO]-

465.14023

207.5

[M+CH3COO]-

479.15588

216.7

[M+Na-2H]-

441.11670

194.3

[M]+

420.14148

197.1

[M]-

420.14258

197.1

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

Isorhapontin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe