PubChemLite - 23316-67-8 (C27H21NO7)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)C#N)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4

InChI

InChI=1S/C27H21NO7/c28-16-21-23(34-26(30)19-12-6-2-7-13-19)24(35-27(31)20-14-8-3-9-15-20)22(33-21)17-32-25(29)18-10-4-1-5-11-18/h1-15,21-24H,17H2/t21-,22+,23-,24+/m0/s1

InChIKey

OFMYTVNDIRTGMR-UARRHKHWSA-N

Compound name

[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-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]+	472.13908	211.0
[M+Na]+	494.12102	222.3
[M+NH4]+	489.16562	212.4
[M+K]+	510.09496	215.0
[M-H]-	470.12452	209.5
[M+Na-2H]-	492.10647	214.8
[M]+	471.13125	211.2
[M]-	471.13235	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.13908

211.0

[M+Na]+

494.12102

222.3

[M+NH4]+

489.16562

212.4

[M+K]+

510.09496

215.0

[M-H]-

470.12452

209.5

[M+Na-2H]-

492.10647

214.8

[M]+

471.13125

211.2

[M]-

471.13235

211.2

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

23316-67-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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