PubChemLite - Fk 888 (C36H36N4O4)

Structural Information

Molecular Formula

SMILES

CN1C=C(C2=CC=CC=C21)C(=O)N3C[C@@H](C[C@H]3C(=O)N[C@@H](CC4=CC5=CC=CC=C5C=C4)C(=O)N(C)CC6=CC=CC=C6)O

InChI

InChI=1S/C36H36N4O4/c1-38-23-30(29-14-8-9-15-32(29)38)35(43)40-22-28(41)20-33(40)34(42)37-31(36(44)39(2)21-24-10-4-3-5-11-24)19-25-16-17-26-12-6-7-13-27(26)18-25/h3-18,23,28,31,33,41H,19-22H2,1-2H3,(H,37,42)/t28-,31+,33+/m1/s1

InChIKey

BFNKQTIJVFGCKQ-PDJGWCFMSA-N

Compound name

(2S,4R)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-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]+	589.28098	239.2
[M+Na]+	611.26292	239.6
[M-H]-	587.26642	250.7
[M+NH4]+	606.30752	242.6
[M+K]+	627.23686	235.0
[M+H-H2O]+	571.27096	227.8
[M+HCOO]-	633.27190	253.1
[M+CH3COO]-	647.28755	243.6
[M+Na-2H]-	609.24837	233.3
[M]+	588.27315	239.9
[M]-	588.27425	239.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.28098

239.2

[M+Na]+

611.26292

239.6

[M-H]-

587.26642

250.7

[M+NH4]+

606.30752

242.6

[M+K]+

627.23686

235.0

[M+H-H2O]+

571.27096

227.8

[M+HCOO]-

633.27190

253.1

[M+CH3COO]-

647.28755

243.6

[M+Na-2H]-

609.24837

233.3

[M]+

588.27315

239.9

[M]-

588.27425

239.9

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

Fk 888

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe