PubChemLite - Mpeg7-o-delavirdine (C36H55N5O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H55N5O9/c1-29(2)38-33-5-4-8-37-35(33)40-9-11-41(12-10-40)36(42)34-28-30-27-31(6-7-32(30)39-34)50-26-25-49-24-23-48-22-21-47-20-19-46-18-17-45-16-15-44-14-13-43-3/h4-8,27-29,38-39H,9-26H2,1-3H3

InChIKey

VFTGWVOKEKAXKP-UHFFFAOYSA-N

Compound name

[5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]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]+	702.40724	259.4
[M+Na]+	724.38918	254.8
[M-H]-	700.39268	260.4
[M+NH4]+	719.43378	252.3
[M+K]+	740.36312	252.8
[M+H-H2O]+	684.39722	244.2
[M+HCOO]-	746.39816	268.5
[M+CH3COO]-	760.41381	275.8
[M+Na-2H]-	722.37463	255.5
[M]+	701.39941	270.4
[M]-	701.40051	270.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

702.40724

259.4

[M+Na]+

724.38918

254.8

[M-H]-

700.39268

260.4

[M+NH4]+

719.43378

252.3

[M+K]+

740.36312

252.8

[M+H-H2O]+

684.39722

244.2

[M+HCOO]-

746.39816

268.5

[M+CH3COO]-

760.41381

275.8

[M+Na-2H]-

722.37463

255.5

[M]+

701.39941

270.4

[M]-

701.40051

270.4

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

Mpeg7-o-delavirdine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe