PubChemLite - Schembl7837321 (C24H27N3O6)

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)OC(C)(C)C

InChI

InChI=1S/C24H27N3O6/c1-14-16(27-23(30)33-24(2,3)4)11-12-17-19(14)21(29)32-22(25-17)26-18(20(28)31-5)13-15-9-7-6-8-10-15/h6-12,18H,13H2,1-5H3,(H,25,26)(H,27,30)/t18-/m0/s1

InChIKey

CCSHZXNNGHRSPC-SFHVURJKSA-N

Compound name

methyl (2S)-2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-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]+	454.19725	210.0
[M+Na]+	476.17919	214.9
[M-H]-	452.18269	216.9
[M+NH4]+	471.22379	216.2
[M+K]+	492.15313	214.2
[M+H-H2O]+	436.18723	199.7
[M+HCOO]-	498.18817	227.3
[M+CH3COO]-	512.20382	238.8
[M+Na-2H]-	474.16464	213.0
[M]+	453.18942	216.2
[M]-	453.19052	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.19725

210.0

[M+Na]+

476.17919

214.9

[M-H]-

452.18269

216.9

[M+NH4]+

471.22379

216.2

[M+K]+

492.15313

214.2

[M+H-H2O]+

436.18723

199.7

[M+HCOO]-

498.18817

227.3

[M+CH3COO]-

512.20382

238.8

[M+Na-2H]-

474.16464

213.0

[M]+

453.18942

216.2

[M]-

453.19052

216.2

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

Schembl7837321

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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