PubChemLite - Diethyl (1r,2s,3r,4s)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (C24H24O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H24O7/c1-3-29-23(27)19-20(24(28)30-4-2)22-18(14-7-11-16(26)12-8-14)17(21(19)31-22)13-5-9-15(25)10-6-13/h5-12,19-22,25-26H,3-4H2,1-2H3/t19-,20+,21-,22+

InChIKey

NHKDFDHHMHBFLG-COPRSSIGSA-N

Compound name

diethyl (1S,2R,3S,4R)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

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]+	425.15948	199.5
[M+Na]+	447.14142	205.6
[M-H]-	423.14492	207.8
[M+NH4]+	442.18602	212.0
[M+K]+	463.11536	203.6
[M+H-H2O]+	407.14946	193.8
[M+HCOO]-	469.15040	215.6
[M+CH3COO]-	483.16605	223.9
[M+Na-2H]-	445.12687	195.9
[M]+	424.15165	205.7
[M]-	424.15275	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.15948

199.5

[M+Na]+

447.14142

205.6

[M-H]-

423.14492

207.8

[M+NH4]+

442.18602

212.0

[M+K]+

463.11536

203.6

[M+H-H2O]+

407.14946

193.8

[M+HCOO]-

469.15040

215.6

[M+CH3COO]-

483.16605

223.9

[M+Na-2H]-

445.12687

195.9

[M]+

424.15165

205.7

[M]-

424.15275

205.7

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

Diethyl (1r,2s,3r,4s)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe