PubChemLite - Mpeg8-o-delavirdine (C38H59N5O10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C38H59N5O10/c1-31(2)40-35-5-4-8-39-37(35)42-9-11-43(12-10-42)38(44)36-30-32-29-33(6-7-34(32)41-36)53-28-27-52-26-25-51-24-23-50-22-21-49-20-19-48-18-17-47-16-15-46-14-13-45-3/h4-8,29-31,40-41H,9-28H2,1-3H3

InChIKey

ICPBHIVLLKJSDY-UHFFFAOYSA-N

Compound name

[5-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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]+	746.43348	266.5
[M+Na]+	768.41542	260.5
[M-H]-	744.41892	267.1
[M+NH4]+	763.46002	257.4
[M+K]+	784.38936	259.2
[M+H-H2O]+	728.42346	250.9
[M+HCOO]-	790.42440	275.0
[M+CH3COO]-	804.44005	282.9
[M+Na-2H]-	766.40087	262.4
[M]+	745.42565	279.3
[M]-	745.42675	279.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

746.43348

266.5

[M+Na]+

768.41542

260.5

[M-H]-

744.41892

267.1

[M+NH4]+

763.46002

257.4

[M+K]+

784.38936

259.2

[M+H-H2O]+

728.42346

250.9

[M+HCOO]-

790.42440

275.0

[M+CH3COO]-

804.44005

282.9

[M+Na-2H]-

766.40087

262.4

[M]+

745.42565

279.3

[M]-

745.42675

279.3

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

Mpeg8-o-delavirdine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe