PubChemLite - 2-furancarboxamide, 5-(1,1-dimethylethyl)-n-[2-[[(3r)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-pyrrolidinyl]amino]-2-oxoethyl]- (C23H31N3O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(O1)C(=O)NCC(=O)N[C@@H]2CCN(C2)CC3=CC(=C(C=C3)OC)O

InChI

InChI=1S/C23H31N3O5/c1-23(2,3)20-8-7-19(31-20)22(29)24-12-21(28)25-16-9-10-26(14-16)13-15-5-6-18(30-4)17(27)11-15/h5-8,11,16,27H,9-10,12-14H2,1-4H3,(H,24,29)(H,25,28)/t16-/m1/s1

InChIKey

WLELJDASVPTVTL-MRXNPFEDSA-N

Compound name

5-tert-butyl-N-[2-[[(3R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]furan-2-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]+	430.23366	204.2
[M+Na]+	452.21560	206.7
[M-H]-	428.21910	212.2
[M+NH4]+	447.26020	213.4
[M+K]+	468.18954	205.2
[M+H-H2O]+	412.22364	196.4
[M+HCOO]-	474.22458	221.6
[M+CH3COO]-	488.24023	230.1
[M+Na-2H]-	450.20105	201.4
[M]+	429.22583	205.9
[M]-	429.22693	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.23366

204.2

[M+Na]+

452.21560

206.7

[M-H]-

428.21910

212.2

[M+NH4]+

447.26020

213.4

[M+K]+

468.18954

205.2

[M+H-H2O]+

412.22364

196.4

[M+HCOO]-

474.22458

221.6

[M+CH3COO]-

488.24023

230.1

[M+Na-2H]-

450.20105

201.4

[M]+

429.22583

205.9

[M]-

429.22693

205.9

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

2-furancarboxamide, 5-(1,1-dimethylethyl)-n-[2-[[(3r)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-pyrrolidinyl]amino]-2-oxoethyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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