PubChemLite - Chembl206318 (C24H30O5)

Structural Information

Molecular Formula

SMILES

CCO[C@H]1[C@@H](O[C@@H]2CO[C@H](O[C@H]2[C@@H]1OCC)C3=CC=CC=C3)CC4=CC=CC=C4

InChI

InChI=1S/C24H30O5/c1-3-25-21-19(15-17-11-7-5-8-12-17)28-20-16-27-24(18-13-9-6-10-14-18)29-22(20)23(21)26-4-2/h5-14,19-24H,3-4,15-16H2,1-2H3/t19-,20+,21-,22+,23+,24+/m0/s1

InChIKey

ZYIZIZHKFCBWPW-KRQQGRSYSA-N

Compound name

(2R,4aR,6S,7S,8R,8aR)-6-benzyl-7,8-diethoxy-2-phenyl-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]+	399.21660	199.2
[M+Na]+	421.19854	202.6
[M-H]-	397.20204	209.9
[M+NH4]+	416.24314	206.4
[M+K]+	437.17248	202.5
[M+H-H2O]+	381.20658	188.6
[M+HCOO]-	443.20752	211.8
[M+CH3COO]-	457.22317	207.5
[M+Na-2H]-	419.18399	201.1
[M]+	398.20877	200.7
[M]-	398.20987	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.21660

199.2

[M+Na]+

421.19854

202.6

[M-H]-

397.20204

209.9

[M+NH4]+

416.24314

206.4

[M+K]+

437.17248

202.5

[M+H-H2O]+

381.20658

188.6

[M+HCOO]-

443.20752

211.8

[M+CH3COO]-

457.22317

207.5

[M+Na-2H]-

419.18399

201.1

[M]+

398.20877

200.7

[M]-

398.20987

200.7

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

Chembl206318

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe