PubChemLite - Chembl203880 (C27H28O5)

Structural Information

Molecular Formula

SMILES

CO[C@H]1[C@H]2[C@@H](CO[C@H](O2)C3=CC=C(C=C3)C4=CC=CC=C4)O[C@H]([C@@H]1OC)C5=CC=CC=C5

InChI

InChI=1S/C27H28O5/c1-28-25-23(20-11-7-4-8-12-20)31-22-17-30-27(32-24(22)26(25)29-2)21-15-13-19(14-16-21)18-9-5-3-6-10-18/h3-16,22-27H,17H2,1-2H3/t22-,23+,24-,25+,26+,27-/m1/s1

InChIKey

LMKHVCQVRQNKDH-UBMUWRQFSA-N

Compound name

(2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-(4-phenylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

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]+	433.20094	207.7
[M+Na]+	455.18288	211.8
[M-H]-	431.18638	221.5
[M+NH4]+	450.22748	212.9
[M+K]+	471.15682	211.2
[M+H-H2O]+	415.19092	195.5
[M+HCOO]-	477.19186	220.3
[M+CH3COO]-	491.20751	215.7
[M+Na-2H]-	453.16833	209.0
[M]+	432.19311	207.6
[M]-	432.19421	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.20094

207.7

[M+Na]+

455.18288

211.8

[M-H]-

431.18638

221.5

[M+NH4]+

450.22748

212.9

[M+K]+

471.15682

211.2

[M+H-H2O]+

415.19092

195.5

[M+HCOO]-

477.19186

220.3

[M+CH3COO]-

491.20751

215.7

[M+Na-2H]-

453.16833

209.0

[M]+

432.19311

207.6

[M]-

432.19421

207.6

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

Chembl203880

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe