PubChemLite - Schembl6593941 (C24H25N3O4)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC=C1)N=C(OC2=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)OC(C)(C)C

InChI

InChI=1S/C24H25N3O4/c1-14-8-7-11-18-20(14)22(29)30-23(26-18)27-19(21(28)31-24(2,3)4)12-15-13-25-17-10-6-5-9-16(15)17/h5-11,13,19,25H,12H2,1-4H3,(H,26,27)/t19-/m0/s1

InChIKey

XFNDJIJXYMVFPD-IBGZPJMESA-N

Compound name

tert-butyl (2S)-3-(1H-indol-3-yl)-2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanoate

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]+	420.19178	203.1
[M+Na]+	442.17372	210.7
[M-H]-	418.17722	209.1
[M+NH4]+	437.21832	212.0
[M+K]+	458.14766	206.7
[M+H-H2O]+	402.18176	193.9
[M+HCOO]-	464.18270	218.8
[M+CH3COO]-	478.19835	227.7
[M+Na-2H]-	440.15917	206.8
[M]+	419.18395	208.2
[M]-	419.18505	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.19178

203.1

[M+Na]+

442.17372

210.7

[M-H]-

418.17722

209.1

[M+NH4]+

437.21832

212.0

[M+K]+

458.14766

206.7

[M+H-H2O]+

402.18176

193.9

[M+HCOO]-

464.18270

218.8

[M+CH3COO]-

478.19835

227.7

[M+Na-2H]-

440.15917

206.8

[M]+

419.18395

208.2

[M]-

419.18505

208.2

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

Schembl6593941

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe