PubChemLite - Mpeg9-o-delavirdine (C40H63N5O11)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H63N5O11/c1-33(2)42-37-5-4-8-41-39(37)44-9-11-45(12-10-44)40(46)38-32-34-31-35(6-7-36(34)43-38)56-30-29-55-28-27-54-26-25-53-24-23-52-22-21-51-20-19-50-18-17-49-16-15-48-14-13-47-3/h4-8,31-33,42-43H,9-30H2,1-3H3

InChIKey

BLBCVCHZJDOMKU-UHFFFAOYSA-N

Compound name

[5-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]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]+	790.45968	273.1
[M+Na]+	812.44162	265.6
[M-H]-	788.44512	273.2
[M+NH4]+	807.48622	262.0
[M+K]+	828.41556	265.2
[M+H-H2O]+	772.44966	257.1
[M+HCOO]-	834.45060	281.0
[M+CH3COO]-	848.46625	289.7
[M+Na-2H]-	810.42707	268.8
[M]+	789.45185	287.6
[M]-	789.45295	287.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

790.45968

273.1

[M+Na]+

812.44162

265.6

[M-H]-

788.44512

273.2

[M+NH4]+

807.48622

262.0

[M+K]+

828.41556

265.2

[M+H-H2O]+

772.44966

257.1

[M+HCOO]-

834.45060

281.0

[M+CH3COO]-

848.46625

289.7

[M+Na-2H]-

810.42707

268.8

[M]+

789.45185

287.6

[M]-

789.45295

287.6

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

Mpeg9-o-delavirdine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe