PubChemLite - 108495-27-8 (C25H41N3O6)

Structural Information

Molecular Formula

SMILES

C1CC1COCCOCCC2=CC=C(C=C2)OCC(CNCCNC(=O)N3CCC(CC3)O)O

InChI

InChI=1S/C25H41N3O6/c29-22-7-12-28(13-8-22)25(31)27-11-10-26-17-23(30)19-34-24-5-3-20(4-6-24)9-14-32-15-16-33-18-21-1-2-21/h3-6,21-23,26,29-30H,1-2,7-19H2,(H,27,31)

InChIKey

IWACLEHDBMHXHC-UHFFFAOYSA-N

Compound name

N-[2-[[3-[4-[2-[2-(cyclopropylmethoxy)ethoxy]ethyl]phenoxy]-2-hydroxypropyl]amino]ethyl]-4-hydroxypiperidine-1-carboxamide

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]+	480.30681	207.1
[M+Na]+	502.28875	206.1
[M-H]-	478.29225	210.5
[M+NH4]+	497.33335	206.4
[M+K]+	518.26269	201.7
[M+H-H2O]+	462.29679	197.3
[M+HCOO]-	524.29773	221.5
[M+CH3COO]-	538.31338	237.9
[M+Na-2H]-	500.27420	205.3
[M]+	479.29898	209.9
[M]-	479.30008	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.30681

207.1

[M+Na]+

502.28875

206.1

[M-H]-

478.29225

210.5

[M+NH4]+

497.33335

206.4

[M+K]+

518.26269

201.7

[M+H-H2O]+

462.29679

197.3

[M+HCOO]-

524.29773

221.5

[M+CH3COO]-

538.31338

237.9

[M+Na-2H]-

500.27420

205.3

[M]+

479.29898

209.9

[M]-

479.30008

209.9

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

108495-27-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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