PubChemLite - Cp-105696 (C28H28O4)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)(C2=CC3=C(C=C2)[C@@H]([C@H](CO3)CC4=CC=C(C=C4)C5=CC=CC=C5)O)C(=O)O

InChI

InChI=1S/C28H28O4/c29-26-22(16-19-8-10-21(11-9-19)20-6-2-1-3-7-20)18-32-25-17-23(12-13-24(25)26)28(27(30)31)14-4-5-15-28/h1-3,6-13,17,22,26,29H,4-5,14-16,18H2,(H,30,31)/t22-,26+/m0/s1

InChIKey

KMNLXCBYBKHKSK-BKMJKUGQSA-N

Compound name

1-[(3S,4R)-4-hydroxy-3-[(4-phenylphenyl)methyl]-3,4-dihydro-2H-chromen-7-yl]cyclopentane-1-carboxylic acid

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]+	429.20604	205.2
[M+Na]+	451.18798	208.8
[M-H]-	427.19148	215.8
[M+NH4]+	446.23258	215.7
[M+K]+	467.16192	203.6
[M+H-H2O]+	411.19602	195.5
[M+HCOO]-	473.19696	217.9
[M+CH3COO]-	487.21261	212.6
[M+Na-2H]-	449.17343	203.4
[M]+	428.19821	200.7
[M]-	428.19931	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.20604

205.2

[M+Na]+

451.18798

208.8

[M-H]-

427.19148

215.8

[M+NH4]+

446.23258

215.7

[M+K]+

467.16192

203.6

[M+H-H2O]+

411.19602

195.5

[M+HCOO]-

473.19696

217.9

[M+CH3COO]-

487.21261

212.6

[M+Na-2H]-

449.17343

203.4

[M]+

428.19821

200.7

[M]-

428.19931

200.7

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

Cp-105696

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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