PubChemLite - Chembl205873 (C27H36O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H36O5/c1-18(2)15-28-25-23(20-11-7-5-8-12-20)31-22-17-30-27(21-13-9-6-10-14-21)32-24(22)26(25)29-16-19(3)4/h5-14,18-19,22-27H,15-17H2,1-4H3/t22-,23+,24-,25+,26+,27-/m1/s1

InChIKey

DGUOKZVYZOMYSI-UBMUWRQFSA-N

Compound name

(2R,4aR,6S,7S,8R,8aR)-7,8-bis(2-methylpropoxy)-2,6-diphenyl-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]+	441.26358	213.3
[M+Na]+	463.24552	214.6
[M-H]-	439.24902	223.4
[M+NH4]+	458.29012	218.5
[M+K]+	479.21946	215.1
[M+H-H2O]+	423.25356	202.5
[M+HCOO]-	485.25450	222.8
[M+CH3COO]-	499.27015	233.7
[M+Na-2H]-	461.23097	211.4
[M]+	440.25575	214.6
[M]-	440.25685	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.26358

213.3

[M+Na]+

463.24552

214.6

[M-H]-

439.24902

223.4

[M+NH4]+

458.29012

218.5

[M+K]+

479.21946

215.1

[M+H-H2O]+

423.25356

202.5

[M+HCOO]-

485.25450

222.8

[M+CH3COO]-

499.27015

233.7

[M+Na-2H]-

461.23097

211.4

[M]+

440.25575

214.6

[M]-

440.25685

214.6

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

Chembl205873

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe