PubChemLite - Schembl7839307 (C22H23N3O6)

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)COC

InChI

InChI=1S/C22H23N3O6/c1-13-15(23-18(26)12-29-2)9-10-16-19(13)21(28)31-22(24-16)25-17(20(27)30-3)11-14-7-5-4-6-8-14/h4-10,17H,11-12H2,1-3H3,(H,23,26)(H,24,25)/t17-/m0/s1

InChIKey

RDXAXPYSGPSONL-KRWDZBQOSA-N

Compound name

methyl (2S)-2-[[6-[(2-methoxyacetyl)amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-3-phenylpropanoate

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]+	426.16598	201.0
[M+Na]+	448.14792	206.2
[M-H]-	424.15142	207.8
[M+NH4]+	443.19252	208.0
[M+K]+	464.12186	205.1
[M+H-H2O]+	408.15596	190.1
[M+HCOO]-	470.15690	220.5
[M+CH3COO]-	484.17255	233.7
[M+Na-2H]-	446.13337	203.7
[M]+	425.15815	207.1
[M]-	425.15925	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.16598

201.0

[M+Na]+

448.14792

206.2

[M-H]-

424.15142

207.8

[M+NH4]+

443.19252

208.0

[M+K]+

464.12186

205.1

[M+H-H2O]+

408.15596

190.1

[M+HCOO]-

470.15690

220.5

[M+CH3COO]-

484.17255

233.7

[M+Na-2H]-

446.13337

203.7

[M]+

425.15815

207.1

[M]-

425.15925

207.1

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

Schembl7839307

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe