PubChemLite - 102131-96-4 (C26H35N3O2)

Structural Information

Molecular Formula

SMILES

CC1(C=C(C(N1)(C)C)C(=O)NCCCNCC2=CC(=CC=C2)OCC3=CC=CC=C3)C

InChI

InChI=1S/C26H35N3O2/c1-25(2)17-23(26(3,4)29-25)24(30)28-15-9-14-27-18-21-12-8-13-22(16-21)31-19-20-10-6-5-7-11-20/h5-8,10-13,16-17,27,29H,9,14-15,18-19H2,1-4H3,(H,28,30)

InChIKey

HXZLLKRMVYDVOY-UHFFFAOYSA-N

Compound name

2,2,5,5-tetramethyl-N-[3-[(3-phenylmethoxyphenyl)methylamino]propyl]-1H-pyrrole-3-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]+	422.28020	203.9
[M+Na]+	444.26214	207.9
[M-H]-	420.26564	210.5
[M+NH4]+	439.30674	216.9
[M+K]+	460.23608	202.0
[M+H-H2O]+	404.27018	194.5
[M+HCOO]-	466.27112	223.9
[M+CH3COO]-	480.28677	230.0
[M+Na-2H]-	442.24759	204.7
[M]+	421.27237	204.6
[M]-	421.27347	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.28020

203.9

[M+Na]+

444.26214

207.9

[M-H]-

420.26564

210.5

[M+NH4]+

439.30674

216.9

[M+K]+

460.23608

202.0

[M+H-H2O]+

404.27018

194.5

[M+HCOO]-

466.27112

223.9

[M+CH3COO]-

480.28677

230.0

[M+Na-2H]-

442.24759

204.7

[M]+

421.27237

204.6

[M]-

421.27347

204.6

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

102131-96-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe