PubChemLite - Rwj-46458 (C26H29N5O3)

Structural Information

Molecular Formula

SMILES

CCC1(C/C(=C\C(=O)OCC)/N(C(=O)C1)CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C

InChI

InChI=1S/C26H29N5O3/c1-4-26(3)15-20(14-24(33)34-5-2)31(23(32)16-26)17-18-10-12-19(13-11-18)21-8-6-7-9-22(21)25-27-29-30-28-25/h6-14H,4-5,15-17H2,1-3H3,(H,27,28,29,30)/b20-14+

InChIKey

JBEUFWOCGLXNCS-XSFVSMFZSA-N

Compound name

ethyl (2E)-2-[4-ethyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]piperidin-2-ylidene]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]+	460.23433	214.5
[M+Na]+	482.21627	220.3
[M-H]-	458.21977	219.1
[M+NH4]+	477.26087	218.4
[M+K]+	498.19021	212.5
[M+H-H2O]+	442.22431	201.0
[M+HCOO]-	504.22525	225.5
[M+CH3COO]-	518.24090	220.1
[M+Na-2H]-	480.20172	211.2
[M]+	459.22650	213.0
[M]-	459.22760	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.23433

214.5

[M+Na]+

482.21627

220.3

[M-H]-

458.21977

219.1

[M+NH4]+

477.26087

218.4

[M+K]+

498.19021

212.5

[M+H-H2O]+

442.22431

201.0

[M+HCOO]-

504.22525

225.5

[M+CH3COO]-

518.24090

220.1

[M+Na-2H]-

480.20172

211.2

[M]+

459.22650

213.0

[M]-

459.22760

213.0

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

Rwj-46458

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe