PubChemLite - Rf60gs0dro (C26H28N4O3)

Structural Information

Molecular Formula

SMILES

CC(=N)N1CC[C@@H](C1)OC2=CC=C(C=C2)[C@H](CC3=CC4=C(C=C3)C=CC(=C4)C(=N)N)C(=O)O

InChI

InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/t23-,24-/m0/s1

InChIKey

AGRCGQSFFMCBRE-ZEQRLZLVSA-N

Compound name

(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid

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]+	445.22344	208.2
[M+Na]+	467.20538	216.2
[M+NH4]+	462.24998	212.8
[M+K]+	483.17932	213.2
[M-H]-	443.20888	213.0
[M+Na-2H]-	465.19083	212.5
[M]+	444.21561	210.1
[M]-	444.21671	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.22344

208.2

[M+Na]+

467.20538

216.2

[M+NH4]+

462.24998

212.8

[M+K]+

483.17932

213.2

[M-H]-

443.20888

213.0

[M+Na-2H]-

465.19083

212.5

[M]+

444.21561

210.1

[M]-

444.21671

210.1

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

Rf60gs0dro

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe