PubChemLite - Schembl8476287 (C27H31N5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N(C)C)NC(=O)OC(C)(C)C

InChI

InChI=1S/C27H31N5O5/c1-15-18(31-26(35)37-27(2,3)4)11-12-20-22(15)24(34)36-25(29-20)30-21(23(33)32(5)6)13-16-14-28-19-10-8-7-9-17(16)19/h7-12,14,21,28H,13H2,1-6H3,(H,29,30)(H,31,35)/t21-/m0/s1

InChIKey

DUTREKUGBZXJBJ-NRFANRHFSA-N

Compound name

tert-butyl N-[2-[[(2S)-1-(dimethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate

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]+	506.23978	224.5
[M+Na]+	528.22172	229.3
[M-H]-	504.22522	231.8
[M+NH4]+	523.26632	229.7
[M+K]+	544.19566	227.8
[M+H-H2O]+	488.22976	214.6
[M+HCOO]-	550.23070	240.9
[M+CH3COO]-	564.24635	252.8
[M+Na-2H]-	526.20717	226.5
[M]+	505.23195	230.8
[M]-	505.23305	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.23978

224.5

[M+Na]+

528.22172

229.3

[M-H]-

504.22522

231.8

[M+NH4]+

523.26632

229.7

[M+K]+

544.19566

227.8

[M+H-H2O]+

488.22976

214.6

[M+HCOO]-

550.23070

240.9

[M+CH3COO]-

564.24635

252.8

[M+Na-2H]-

526.20717

226.5

[M]+

505.23195

230.8

[M]-

505.23305

230.8

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

Schembl8476287

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe