PubChemLite - (2s)-3-(4-methoxyphenyl)-2-[[5-methyl-4-oxo-6-[[(2-pyrrolidin-1-ylacetyl)amino]methyl]-3,1-benzoxazin-2-yl]amino]propanoic acid; pyrrolidine-1-carboxamide (C26H30N4O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)N[C@@H](CC3=CC=C(C=C3)OC)C(=O)O)CNC(=O)CN4CCCC4

InChI

InChI=1S/C26H30N4O6/c1-16-18(14-27-22(31)15-30-11-3-4-12-30)7-10-20-23(16)25(34)36-26(28-20)29-21(24(32)33)13-17-5-8-19(35-2)9-6-17/h5-10,21H,3-4,11-15H2,1-2H3,(H,27,31)(H,28,29)(H,32,33)/t21-/m0/s1

InChIKey

BEDWCODOHLQDQE-NRFANRHFSA-N

Compound name

(2S)-3-(4-methoxyphenyl)-2-[[5-methyl-4-oxo-6-[[(2-pyrrolidin-1-ylacetyl)amino]methyl]-3,1-benzoxazin-2-yl]amino]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]+	495.22380	217.0
[M+Na]+	517.20574	219.5
[M-H]-	493.20924	223.9
[M+NH4]+	512.25034	220.4
[M+K]+	533.17968	217.0
[M+H-H2O]+	477.21378	206.0
[M+HCOO]-	539.21472	231.5
[M+CH3COO]-	553.23037	244.7
[M+Na-2H]-	515.19119	215.0
[M]+	494.21597	219.1
[M]-	494.21707	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.22380

217.0

[M+Na]+

517.20574

219.5

[M-H]-

493.20924

223.9

[M+NH4]+

512.25034

220.4

[M+K]+

533.17968

217.0

[M+H-H2O]+

477.21378

206.0

[M+HCOO]-

539.21472

231.5

[M+CH3COO]-

553.23037

244.7

[M+Na-2H]-

515.19119

215.0

[M]+

494.21597

219.1

[M]-

494.21707

219.1

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

(2s)-3-(4-methoxyphenyl)-2-[[5-methyl-4-oxo-6-[[(2-pyrrolidin-1-ylacetyl)amino]methyl]-3,1-benzoxazin-2-yl]amino]propanoic acid; pyrrolidine-1-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe