PubChemLite - 5-mpeg3-n-delavirdine (C28H40N6O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H40N6O4/c1-21(2)31-25-5-4-8-30-27(25)33-10-12-34(13-11-33)28(35)26-20-22-19-23(6-7-24(22)32-26)29-9-14-37-17-18-38-16-15-36-3/h4-8,19-21,29,31-32H,9-18H2,1-3H3

InChIKey

ONPIBFVOGOTKMR-UHFFFAOYSA-N

Compound name

[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-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]+	525.31838	224.8
[M+Na]+	547.30032	225.4
[M-H]-	523.30382	227.6
[M+NH4]+	542.34492	225.7
[M+K]+	563.27426	219.9
[M+H-H2O]+	507.30836	211.5
[M+HCOO]-	569.30930	237.3
[M+CH3COO]-	583.32495	249.4
[M+Na-2H]-	545.28577	223.5
[M]+	524.31055	226.5
[M]-	524.31165	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.31838

224.8

[M+Na]+

547.30032

225.4

[M-H]-

523.30382

227.6

[M+NH4]+

542.34492

225.7

[M+K]+

563.27426

219.9

[M+H-H2O]+

507.30836

211.5

[M+HCOO]-

569.30930

237.3

[M+CH3COO]-

583.32495

249.4

[M+Na-2H]-

545.28577

223.5

[M]+

524.31055

226.5

[M]-

524.31165

226.5

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

5-mpeg3-n-delavirdine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe