PubChemLite - (7r)-7-hydroxytaxiresinol (C19H22O7)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)[C@@H]([C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)O)O)O

InChI

InChI=1S/C19H22O7/c1-25-17-7-10(2-5-15(17)22)18(24)13-9-26-19(12(13)8-20)11-3-4-14(21)16(23)6-11/h2-7,12-13,18-24H,8-9H2,1H3/t12-,13-,18-,19+/m0/s1

InChIKey

PMALFGMVFUCPMK-BIPCEHGGSA-N

Compound name

4-[(2S,3R,4R)-4-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol

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]+	363.14385	182.2
[M+Na]+	385.12579	187.6
[M-H]-	361.12929	186.9
[M+NH4]+	380.17039	191.8
[M+K]+	401.09973	185.0
[M+H-H2O]+	345.13383	175.4
[M+HCOO]-	407.13477	195.9
[M+CH3COO]-	421.15042	205.9
[M+Na-2H]-	383.11124	179.5
[M]+	362.13602	181.9
[M]-	362.13712	181.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.14385

182.2

[M+Na]+

385.12579

187.6

[M-H]-

361.12929

186.9

[M+NH4]+

380.17039

191.8

[M+K]+

401.09973

185.0

[M+H-H2O]+

345.13383

175.4

[M+HCOO]-

407.13477

195.9

[M+CH3COO]-

421.15042

205.9

[M+Na-2H]-

383.11124

179.5

[M]+

362.13602

181.9

[M]-

362.13712

181.9

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

(7r)-7-hydroxytaxiresinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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