PubChemLite - 30361-19-4 (C34H28O9)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@@H]([C@H](OC1OC(=O)C2=CC=CC=C2)COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5

InChI

InChI=1S/C34H28O9/c1-34(43-32(38)26-20-12-5-13-21-26)28(41-30(36)24-16-8-3-9-17-24)27(22-39-29(35)23-14-6-2-7-15-23)40-33(34)42-31(37)25-18-10-4-11-19-25/h2-21,27-28,33H,22H2,1H3/t27-,28-,33?,34-/m1/s1

InChIKey

QJZSLTLDMBDKOU-OSVDXEOTSA-N

Compound name

[(2R,3R,4R)-3,4,5-tribenzoyloxy-4-methyloxolan-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]+	581.18062	237.5
[M+Na]+	603.16256	238.4
[M-H]-	579.16606	252.5
[M+NH4]+	598.20716	240.3
[M+K]+	619.13650	238.8
[M+H-H2O]+	563.17060	225.4
[M+HCOO]-	625.17154	253.4
[M+CH3COO]-	639.18719	249.8
[M+Na-2H]-	601.14801	233.5
[M]+	580.17279	241.7
[M]-	580.17389	241.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.18062

237.5

[M+Na]+

603.16256

238.4

[M-H]-

579.16606

252.5

[M+NH4]+

598.20716

240.3

[M+K]+

619.13650

238.8

[M+H-H2O]+

563.17060

225.4

[M+HCOO]-

625.17154

253.4

[M+CH3COO]-

639.18719

249.8

[M+Na-2H]-

601.14801

233.5

[M]+

580.17279

241.7

[M]-

580.17389

241.7

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

30361-19-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe