PubChemLite - Schembl7845338 (C23H23N3O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H23N3O7/c1-13-15(24-18(27)10-11-19(28)29)8-9-16-20(13)22(31)33-23(25-16)26-17(21(30)32-2)12-14-6-4-3-5-7-14/h3-9,17H,10-12H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t17-/m0/s1

InChIKey

AXVKHIFORKUBPJ-KRWDZBQOSA-N

Compound name

4-[[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-4-oxobutanoic 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]+	454.16088	206.1
[M+Na]+	476.14282	210.1
[M-H]-	452.14632	211.4
[M+NH4]+	471.18742	210.9
[M+K]+	492.11676	209.0
[M+H-H2O]+	436.15086	195.5
[M+HCOO]-	498.15180	223.1
[M+CH3COO]-	512.16745	237.3
[M+Na-2H]-	474.12827	207.1
[M]+	453.15305	210.9
[M]-	453.15415	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.16088

206.1

[M+Na]+

476.14282

210.1

[M-H]-

452.14632

211.4

[M+NH4]+

471.18742

210.9

[M+K]+

492.11676

209.0

[M+H-H2O]+

436.15086

195.5

[M+HCOO]-

498.15180

223.1

[M+CH3COO]-

512.16745

237.3

[M+Na-2H]-

474.12827

207.1

[M]+

453.15305

210.9

[M]-

453.15415

210.9

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

Schembl7845338

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe