PubChemLite - Cep-5214 (C28H28N2O3)

Structural Information

Molecular Formula

SMILES

CC(C)OCC1=CC2=C(C=C1)N(C3=C2C4=C(C5=C3CC6=CC=CC=C65)C(=O)NC4)CCCO

InChI

InChI=1S/C28H28N2O3/c1-16(2)33-15-17-8-9-23-20(12-17)25-22-14-29-28(32)26(22)24-19-7-4-3-6-18(19)13-21(24)27(25)30(23)10-5-11-31/h3-4,6-9,12,16,31H,5,10-11,13-15H2,1-2H3,(H,29,32)

InChIKey

MLIFNJABMANKEU-UHFFFAOYSA-N

Compound name

3-(3-hydroxypropyl)-7-(propan-2-yloxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-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]+	441.21728	209.9
[M+Na]+	463.19922	222.7
[M+NH4]+	458.24382	218.0
[M+K]+	479.17316	219.8
[M-H]-	439.20272	212.1
[M+Na-2H]-	461.18467	209.3
[M]+	440.20945	212.4
[M]-	440.21055	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.21728

209.9

[M+Na]+

463.19922

222.7

[M+NH4]+

458.24382

218.0

[M+K]+

479.17316

219.8

[M-H]-

439.20272

212.1

[M+Na-2H]-

461.18467

209.3

[M]+

440.20945

212.4

[M]-

440.21055

212.4

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

Cep-5214

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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