PubChemLite - Fs64o4k98a (C28H31N5O4S)

Structural Information

Molecular Formula

SMILES

C1C[C@H](N(C1)C(=O)[C@@H](C(C2=CC=CC=C2)C3=CC=CC=C3)NCC(=O)O)C(=O)NCC4=CC=C(S4)C(=N)N

InChI

InChI=1S/C28H31N5O4S/c29-26(30)22-14-13-20(38-22)16-32-27(36)21-12-7-15-33(21)28(37)25(31-17-23(34)35)24(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-14,21,24-25,31H,7,12,15-17H2,(H3,29,30)(H,32,36)(H,34,35)/t21-,25+/m0/s1

InChIKey

BIHPYGVYKSQDLA-SQJMNOBHSA-N

Compound name

2-[[(2R)-1-[(2S)-2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetic 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]+	534.21694	222.3
[M+Na]+	556.19888	219.2
[M-H]-	532.20238	231.0
[M+NH4]+	551.24348	226.4
[M+K]+	572.17282	215.9
[M+H-H2O]+	516.20692	213.1
[M+HCOO]-	578.20786	234.7
[M+CH3COO]-	592.22351	251.7
[M+Na-2H]-	554.18433	215.6
[M]+	533.20911	218.0
[M]-	533.21021	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.21694

222.3

[M+Na]+

556.19888

219.2

[M-H]-

532.20238

231.0

[M+NH4]+

551.24348

226.4

[M+K]+

572.17282

215.9

[M+H-H2O]+

516.20692

213.1

[M+HCOO]-

578.20786

234.7

[M+CH3COO]-

592.22351

251.7

[M+Na-2H]-

554.18433

215.6

[M]+

533.20911

218.0

[M]-

533.21021

218.0

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

Fs64o4k98a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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