PubChemLite - (2r,3r,4s)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chroman-6-ol (C28H31NO4)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@@H](OC2=C1C=C(C=C2)O)C3=CC=C(C=C3)OCCN4CCCC4)C5=CC=C(C=C5)O

InChI

InChI=1S/C28H31NO4/c1-19-25-18-23(31)10-13-26(25)33-28(27(19)20-4-8-22(30)9-5-20)21-6-11-24(12-7-21)32-17-16-29-14-2-3-15-29/h4-13,18-19,27-28,30-31H,2-3,14-17H2,1H3/t19-,27-,28+/m1/s1

InChIKey

XPVKGTWRXBSJKO-LHXLBICKSA-N

Compound name

(2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol

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]+	446.23258	210.1
[M+Na]+	468.21452	214.2
[M-H]-	444.21802	219.6
[M+NH4]+	463.25912	217.1
[M+K]+	484.18846	208.6
[M+H-H2O]+	428.22256	199.2
[M+HCOO]-	490.22350	222.1
[M+CH3COO]-	504.23915	217.0
[M+Na-2H]-	466.19997	206.9
[M]+	445.22475	207.7
[M]-	445.22585	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.23258

210.1

[M+Na]+

468.21452

214.2

[M-H]-

444.21802

219.6

[M+NH4]+

463.25912

217.1

[M+K]+

484.18846

208.6

[M+H-H2O]+

428.22256

199.2

[M+HCOO]-

490.22350

222.1

[M+CH3COO]-

504.23915

217.0

[M+Na-2H]-

466.19997

206.9

[M]+

445.22475

207.7

[M]-

445.22585

207.7

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

(2r,3r,4s)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chroman-6-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe