Chembl381391 (C25H24O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H24O5/c1-3-15-26-23-21(18-11-7-5-8-12-18)29-20-17-28-25(19-13-9-6-10-14-19)30-22(20)24(23)27-16-4-2/h1-2,5-14,20-25H,15-17H2/t20-,21+,22-,23+,24+,25-/m1/s1

InChIKey

RGQCRDBYYIKATK-PROFCWERSA-N

Compound name

(2R,4aR,6S,7S,8R,8aR)-2,6-diphenyl-7,8-bis(prop-2-ynoxy)-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]+	405.169656	186.4
[M+Na]+	427.151598	196.5
[M-H]-	403.155104	190.9
[M+NH4]+	422.196203	190.8
[M+K]+	443.125538	187.8
[M+H-H2O]+	387.159640	169.6
[M+HCOO]-	449.160581	189.3
[M+CH3COO]-	463.176231	190.9
[M+Na-2H]-	425.137046	185.8
[M]+	404.16183142	178.2
[M]-	404.16292858	178.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.169656

186.4

[M+Na]+

427.151598

196.5

[M-H]-

403.155104

190.9

[M+NH4]+

422.196203

190.8

[M+K]+

443.125538

187.8

[M+H-H2O]+

387.159640

169.6

[M+HCOO]-

449.160581

189.3

[M+CH3COO]-

463.176231

190.9

[M+Na-2H]-

425.137046

185.8

[M]+

404.16183142

178.2

[M]-

404.16292858

178.2

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

Chembl381391

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe