PubChemLite - Nsc699167 (C28H27NO11)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)NCCOC(=O)/C=C/C2=CC(=C(C=C2)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C28H27NO11/c1-17(30)37-23-9-5-21(15-25(23)39-19(3)32)7-11-27(34)29-13-14-36-28(35)12-8-22-6-10-24(38-18(2)31)26(16-22)40-20(4)33/h5-12,15-16H,13-14H2,1-4H3,(H,29,34)/b11-7+,12-8+

InChIKey

AAOUHTYFBALOPI-MKICQXMISA-N

Compound name

2-[[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]ethyl (E)-3-(3,4-diacetyloxyphenyl)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]+	554.16568	223.4
[M+Na]+	576.14762	225.4
[M-H]-	552.15112	229.0
[M+NH4]+	571.19222	229.3
[M+K]+	592.12156	226.1
[M+H-H2O]+	536.15566	213.2
[M+HCOO]-	598.15660	227.8
[M+CH3COO]-	612.17225	251.2
[M+Na-2H]-	574.13307	217.2
[M]+	553.15785	233.8
[M]-	553.15895	233.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.16568

223.4

[M+Na]+

576.14762

225.4

[M-H]-

552.15112

229.0

[M+NH4]+

571.19222

229.3

[M+K]+

592.12156

226.1

[M+H-H2O]+

536.15566

213.2

[M+HCOO]-

598.15660

227.8

[M+CH3COO]-

612.17225

251.2

[M+Na-2H]-

574.13307

217.2

[M]+

553.15785

233.8

[M]-

553.15895

233.8

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

Nsc699167

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe