PubChemLite - (3r,3ar,6s,6ar)-hexahydrofuro[3,2-b]furan-3,6-diyl bis(4-hydroxybenzoate) (C20H18O8)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)OC(=O)C3=CC=C(C=C3)O)OC(=O)C4=CC=C(C=C4)O

InChI

InChI=1S/C20H18O8/c21-13-5-1-11(2-6-13)19(23)27-15-9-25-18-16(10-26-17(15)18)28-20(24)12-3-7-14(22)8-4-12/h1-8,15-18,21-22H,9-10H2/t15-,16+,17-,18-/m1/s1

InChIKey

COSAGRDGLGPYDP-XMTFNYHQSA-N

Compound name

[(3S,3aR,6R,6aR)-6-(4-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate

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]+	387.10744	183.8
[M+Na]+	409.08938	188.8
[M-H]-	385.09288	193.6
[M+NH4]+	404.13398	195.1
[M+K]+	425.06332	189.1
[M+H-H2O]+	369.09742	178.3
[M+HCOO]-	431.09836	199.4
[M+CH3COO]-	445.11401	211.8
[M+Na-2H]-	407.07483	182.5
[M]+	386.09961	186.6
[M]-	386.10071	186.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.10744

183.8

[M+Na]+

409.08938

188.8

[M-H]-

385.09288

193.6

[M+NH4]+

404.13398

195.1

[M+K]+

425.06332

189.1

[M+H-H2O]+

369.09742

178.3

[M+HCOO]-

431.09836

199.4

[M+CH3COO]-

445.11401

211.8

[M+Na-2H]-

407.07483

182.5

[M]+

386.09961

186.6

[M]-

386.10071

186.6

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

(3r,3ar,6s,6ar)-hexahydrofuro[3,2-b]furan-3,6-diyl bis(4-hydroxybenzoate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe