PubChemLite - Mpeg5-o-delavirdine (C32H47N5O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H47N5O7/c1-25(2)34-29-5-4-8-33-31(29)36-9-11-37(12-10-36)32(38)30-24-26-23-27(6-7-28(26)35-30)44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-3/h4-8,23-25,34-35H,9-22H2,1-3H3

InChIKey

UXSXICKYCJQTPN-UHFFFAOYSA-N

Compound name

[5-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1H-indol-2-yl]-[4-[3-(propan-2-ylamino)pyridin-2-yl]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]+	614.35481	243.7
[M+Na]+	636.33675	242.0
[M-H]-	612.34025	245.6
[M+NH4]+	631.38135	240.6
[M+K]+	652.31069	238.5
[M+H-H2O]+	596.34479	229.4
[M+HCOO]-	658.34573	253.9
[M+CH3COO]-	672.36138	261.3
[M+Na-2H]-	634.32220	240.4
[M]+	613.34698	251.0
[M]-	613.34808	251.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.35481

243.7

[M+Na]+

636.33675

242.0

[M-H]-

612.34025

245.6

[M+NH4]+

631.38135

240.6

[M+K]+

652.31069

238.5

[M+H-H2O]+

596.34479

229.4

[M+HCOO]-

658.34573

253.9

[M+CH3COO]-

672.36138

261.3

[M+Na-2H]-

634.32220

240.4

[M]+

613.34698

251.0

[M]-

613.34808

251.0

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

Mpeg5-o-delavirdine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe