PubChemLite - 5-mpeg2-n-delavirdine (C26H36N6O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H36N6O3/c1-19(2)29-23-5-4-8-28-25(23)31-10-12-32(13-11-31)26(33)24-18-20-17-21(6-7-22(20)30-24)27-9-14-35-16-15-34-3/h4-8,17-19,27,29-30H,9-16H2,1-3H3

InChIKey

GFMJYIZSMPOIFL-UHFFFAOYSA-N

Compound name

[5-[2-(2-methoxyethoxy)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]+	481.29216	215.4
[M+Na]+	503.27410	217.3
[M-H]-	479.27760	218.6
[M+NH4]+	498.31870	218.3
[M+K]+	519.24804	211.3
[M+H-H2O]+	463.28214	202.6
[M+HCOO]-	525.28308	228.4
[M+CH3COO]-	539.29873	241.6
[M+Na-2H]-	501.25955	214.7
[M]+	480.28433	215.2
[M]-	480.28543	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.29216

215.4

[M+Na]+

503.27410

217.3

[M-H]-

479.27760

218.6

[M+NH4]+

498.31870

218.3

[M+K]+

519.24804

211.3

[M+H-H2O]+

463.28214

202.6

[M+HCOO]-

525.28308

228.4

[M+CH3COO]-

539.29873

241.6

[M+Na-2H]-

501.25955

214.7

[M]+

480.28433

215.2

[M]-

480.28543

215.2

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

5-mpeg2-n-delavirdine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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