PubChemLite - Suam 1384 (C28H32N2O4)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)C(=O)[C@@H]2CCCN2C(=O)CCCOC3=CC=CC=C3C(=O)/C=C/C4=CC=CC=C4

InChI

InChI=1S/C28H32N2O4/c31-25(17-16-22-10-2-1-3-11-22)23-12-4-5-14-26(23)34-21-9-15-27(32)30-20-8-13-24(30)28(33)29-18-6-7-19-29/h1-5,10-12,14,16-17,24H,6-9,13,15,18-21H2/b17-16+/t24-/m0/s1

InChIKey

NTQXCEJGRCSWAO-JOPBRCQMSA-N

Compound name

4-[2-[(E)-3-phenylprop-2-enoyl]phenoxy]-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one

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]+	461.24348	214.8
[M+Na]+	483.22542	214.6
[M-H]-	459.22892	223.1
[M+NH4]+	478.27002	222.1
[M+K]+	499.19936	209.5
[M+H-H2O]+	443.23346	203.5
[M+HCOO]-	505.23440	228.6
[M+CH3COO]-	519.25005	229.9
[M+Na-2H]-	481.21087	206.0
[M]+	460.23565	211.7
[M]-	460.23675	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.24348

214.8

[M+Na]+

483.22542

214.6

[M-H]-

459.22892

223.1

[M+NH4]+

478.27002

222.1

[M+K]+

499.19936

209.5

[M+H-H2O]+

443.23346

203.5

[M+HCOO]-

505.23440

228.6

[M+CH3COO]-

519.25005

229.9

[M+Na-2H]-

481.21087

206.0

[M]+

460.23565

211.7

[M]-

460.23675

211.7

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

Suam 1384

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe