PubChemLite - Nsc651420 (C29H31NO11)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)N2C(C(C2=O)OC3=CC=CC=C3)C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C29H31NO11/c1-16(31)36-15-22-24(37-17(2)32)26(38-18(3)33)27(39-19(4)34)29(41-22)30-23(20-11-7-5-8-12-20)25(28(30)35)40-21-13-9-6-10-14-21/h5-14,22-27,29H,15H2,1-4H3

InChIKey

LCXCDWTVOKVTSV-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-(2-oxo-3-phenoxy-4-phenylazetidin-1-yl)oxan-2-yl]methyl acetate

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]+	570.19698	225.6
[M+Na]+	592.17892	224.8
[M-H]-	568.18242	235.3
[M+NH4]+	587.22352	218.7
[M+K]+	608.15286	231.2
[M+H-H2O]+	552.18696	207.6
[M+HCOO]-	614.18790	235.8
[M+CH3COO]-	628.20355	256.3
[M+Na-2H]-	590.16437	218.1
[M]+	569.18915	240.7
[M]-	569.19025	240.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.19698

225.6

[M+Na]+

592.17892

224.8

[M-H]-

568.18242

235.3

[M+NH4]+

587.22352

218.7

[M+K]+

608.15286

231.2

[M+H-H2O]+

552.18696

207.6

[M+HCOO]-

614.18790

235.8

[M+CH3COO]-

628.20355

256.3

[M+Na-2H]-

590.16437

218.1

[M]+

569.18915

240.7

[M]-

569.19025

240.7

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

Nsc651420

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe