PubChemLite - Mpeg3-o-delavirdine (C28H39N5O5)

Structural Information

Molecular Formula

SMILES

CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)OCCOCCOCCOC

InChI

InChI=1S/C28H39N5O5/c1-21(2)30-25-5-4-8-29-27(25)32-9-11-33(12-10-32)28(34)26-20-22-19-23(6-7-24(22)31-26)38-18-17-37-16-15-36-14-13-35-3/h4-8,19-21,30-31H,9-18H2,1-3H3

InChIKey

QSMMJXRTQVXJFB-UHFFFAOYSA-N

Compound name

[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1H-indol-2-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone

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]+	526.30238	226.0
[M+Na]+	548.28432	227.1
[M-H]-	524.28782	228.7
[M+NH4]+	543.32892	226.9
[M+K]+	564.25826	222.3
[M+H-H2O]+	508.29236	212.7
[M+HCOO]-	570.29330	237.4
[M+CH3COO]-	584.30895	246.2
[M+Na-2H]-	546.26977	223.7
[M]+	525.29455	229.5
[M]-	525.29565	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.30238

226.0

[M+Na]+

548.28432

227.1

[M-H]-

524.28782

228.7

[M+NH4]+

543.32892

226.9

[M+K]+

564.25826

222.3

[M+H-H2O]+

508.29236

212.7

[M+HCOO]-

570.29330

237.4

[M+CH3COO]-

584.30895

246.2

[M+Na-2H]-

546.26977

223.7

[M]+

525.29455

229.5

[M]-

525.29565

229.5

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

Mpeg3-o-delavirdine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe