PubChemLite - 102132-08-1 (C27H37N3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H37N3O3/c1-26(2)17-23(27(3,4)30-26)25(31)29-15-9-14-28-18-21-12-13-22(16-24(21)32-5)33-19-20-10-7-6-8-11-20/h6-8,10-13,16-17,28,30H,9,14-15,18-19H2,1-5H3,(H,29,31)

InChIKey

CETIVGNLLOMTRZ-UHFFFAOYSA-N

Compound name

N-[3-[(2-methoxy-4-phenylmethoxyphenyl)methylamino]propyl]-2,2,5,5-tetramethyl-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]+	452.29076	210.7
[M+Na]+	474.27270	214.8
[M-H]-	450.27620	217.3
[M+NH4]+	469.31730	222.6
[M+K]+	490.24664	209.6
[M+H-H2O]+	434.28074	201.2
[M+HCOO]-	496.28168	230.4
[M+CH3COO]-	510.29733	236.3
[M+Na-2H]-	472.25815	210.5
[M]+	451.28293	213.5
[M]-	451.28403	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.29076

210.7

[M+Na]+

474.27270

214.8

[M-H]-

450.27620

217.3

[M+NH4]+

469.31730

222.6

[M+K]+

490.24664

209.6

[M+H-H2O]+

434.28074

201.2

[M+HCOO]-

496.28168

230.4

[M+CH3COO]-

510.29733

236.3

[M+Na-2H]-

472.25815

210.5

[M]+

451.28293

213.5

[M]-

451.28403

213.5

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

102132-08-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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