PubChemLite - 6974-32-9 (C28H24O9)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1[C@@H]([C@@H]([C@H](O1)COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4

InChI

InChI=1S/C28H24O9/c1-18(29)34-28-24(37-27(32)21-15-9-4-10-16-21)23(36-26(31)20-13-7-3-8-14-20)22(35-28)17-33-25(30)19-11-5-2-6-12-19/h2-16,22-24,28H,17H2,1H3/t22-,23-,24-,28-/m1/s1

InChIKey

GCZABPLTDYVJMP-CBUXHAPBSA-N

Compound name

[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate

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]+	505.14931	216.3
[M+Na]+	527.13125	218.0
[M-H]-	503.13475	228.9
[M+NH4]+	522.17585	221.1
[M+K]+	543.10519	218.7
[M+H-H2O]+	487.13929	205.8
[M+HCOO]-	549.14023	233.6
[M+CH3COO]-	563.15588	237.0
[M+Na-2H]-	525.11670	212.2
[M]+	504.14148	221.4
[M]-	504.14258	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.14931

216.3

[M+Na]+

527.13125

218.0

[M-H]-

503.13475

228.9

[M+NH4]+

522.17585

221.1

[M+K]+

543.10519

218.7

[M+H-H2O]+

487.13929

205.8

[M+HCOO]-

549.14023

233.6

[M+CH3COO]-

563.15588

237.0

[M+Na-2H]-

525.11670

212.2

[M]+

504.14148

221.4

[M]-

504.14258

221.4

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

6974-32-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe