PubChemLite - Chembl68828 (C21H23FN2O5)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)CF)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C21H23FN2O5/c1-14(19(26)12-22)23-20(27)18(11-15-7-9-17(25)10-8-15)24-21(28)29-13-16-5-3-2-4-6-16/h2-10,14,18,25H,11-13H2,1H3,(H,23,27)(H,24,28)/t14-,18-/m0/s1

InChIKey

RYABQRLJLIHDIP-KSSFIOAISA-N

Compound name

benzyl N-[(2S)-1-[[(2S)-4-fluoro-3-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

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]+	403.16638	195.1
[M+Na]+	425.14832	196.3
[M-H]-	401.15182	197.9
[M+NH4]+	420.19292	203.4
[M+K]+	441.12226	194.1
[M+H-H2O]+	385.15636	184.9
[M+HCOO]-	447.15730	213.1
[M+CH3COO]-	461.17295	225.1
[M+Na-2H]-	423.13377	192.8
[M]+	402.15855	194.3
[M]-	402.15965	194.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.16638

195.1

[M+Na]+

425.14832

196.3

[M-H]-

401.15182

197.9

[M+NH4]+

420.19292

203.4

[M+K]+

441.12226

194.1

[M+H-H2O]+

385.15636

184.9

[M+HCOO]-

447.15730

213.1

[M+CH3COO]-

461.17295

225.1

[M+Na-2H]-

423.13377

192.8

[M]+

402.15855

194.3

[M]-

402.15965

194.3

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

Chembl68828

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe