PubChemLite - (4r)-3-[(s)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one (C20H22O7)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C[C@H]2COC(=O)C2[C@@H](C3=CC(=C(C=C3)O)OC)O)O

InChI

InChI=1S/C20H22O7/c1-25-16-8-11(3-5-14(16)21)7-13-10-27-20(24)18(13)19(23)12-4-6-15(22)17(9-12)26-2/h3-6,8-9,13,18-19,21-23H,7,10H2,1-2H3/t13-,18?,19+/m0/s1

InChIKey

ZZSOKNNVDKKSDE-LPHKOSDUSA-N

Compound name

(4R)-3-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-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]+	375.14385	185.0
[M+Na]+	397.12579	191.2
[M-H]-	373.12929	192.2
[M+NH4]+	392.17039	195.5
[M+K]+	413.09973	189.3
[M+H-H2O]+	357.13383	177.7
[M+HCOO]-	419.13477	201.6
[M+CH3COO]-	433.15042	212.2
[M+Na-2H]-	395.11124	182.6
[M]+	374.13602	187.9
[M]-	374.13712	187.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.14385

185.0

[M+Na]+

397.12579

191.2

[M-H]-

373.12929

192.2

[M+NH4]+

392.17039

195.5

[M+K]+

413.09973

189.3

[M+H-H2O]+

357.13383

177.7

[M+HCOO]-

419.13477

201.6

[M+CH3COO]-

433.15042

212.2

[M+Na-2H]-

395.11124

182.6

[M]+

374.13602

187.9

[M]-

374.13712

187.9

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

(4r)-3-[(s)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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