PubChemLite - Einecs 257-026-2 (C37H38N2O16)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1CC(COC(=O)C=C)(COC(=O)C=C)C2(NC(=O)O2)OC(=O)C=C)CC(COC(=O)C=C)(COC(=O)C=C)C3(NC(=O)O3)OC(=O)C=C

InChI

InChI=1S/C37H38N2O16/c1-8-26(40)48-19-34(20-49-27(41)9-2,36(38-32(46)54-36)52-30(44)12-5)17-24-15-14-16-25(23(24)7)18-35(21-50-28(42)10-3,22-51-29(43)11-4)37(39-33(47)55-37)53-31(45)13-6/h8-16H,1-6,17-22H2,7H3,(H,38,46)(H,39,47)

InChIKey

DTXFQHLOVOYBLF-UHFFFAOYSA-N

Compound name

[2-[[2-methyl-3-[2-(4-oxo-2-prop-2-enoyloxy-1,3-oxazetidin-2-yl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl]phenyl]methyl]-2-(4-oxo-2-prop-2-enoyloxy-1,3-oxazetidin-2-yl)-3-prop-2-enoyloxypropyl] prop-2-enoate

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]+	767.22938	241.0
[M+Na]+	789.21132	253.9
[M-H]-	765.21482	256.9
[M+NH4]+	784.25592	262.0
[M+K]+	805.18526	248.7
[M+H-H2O]+	749.21936	247.6
[M+HCOO]-	811.22030	260.3
[M+CH3COO]-	825.23595	282.2
[M+Na-2H]-	787.19677	261.6
[M]+	766.22155	249.8
[M]-	766.22265	249.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

767.22938

241.0

[M+Na]+

789.21132

253.9

[M-H]-

765.21482

256.9

[M+NH4]+

784.25592

262.0

[M+K]+

805.18526

248.7

[M+H-H2O]+

749.21936

247.6

[M+HCOO]-

811.22030

260.3

[M+CH3COO]-

825.23595

282.2

[M+Na-2H]-

787.19677

261.6

[M]+

766.22155

249.8

[M]-

766.22265

249.8

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

Einecs 257-026-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe