PubChemLite - {5-methyl-2-[2s-(methyl-pyridin-2-ylmethyl-carbamoyl)-pyrrolidin-1-yl]-4-oxo-4h-benzo[d][1,3]oxazin-6-yl}-carbamic acid tert-butyl ester (C26H31N5O5)

Structural Information

Molecular Formula

SMILES

CCN(C1=CC=CC=N1)C(=O)[C@@H]2CCCN2C3=NC4=C(C(=C(C=C4)NC(=O)OC(C)(C)C)C)C(=O)O3

InChI

InChI=1S/C26H31N5O5/c1-6-30(20-11-7-8-14-27-20)22(32)19-10-9-15-31(19)24-28-18-13-12-17(16(2)21(18)23(33)35-24)29-25(34)36-26(3,4)5/h7-8,11-14,19H,6,9-10,15H2,1-5H3,(H,29,34)/t19-/m0/s1

InChIKey

BQHCLOZYARXHQW-IBGZPJMESA-N

Compound name

tert-butyl N-[2-[(2S)-2-[ethyl(pyridin-2-yl)carbamoyl]pyrrolidin-1-yl]-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]+	494.23978	220.5
[M+Na]+	516.22172	224.7
[M-H]-	492.22522	229.3
[M+NH4]+	511.26632	224.4
[M+K]+	532.19566	223.1
[M+H-H2O]+	476.22976	209.2
[M+HCOO]-	538.23070	234.9
[M+CH3COO]-	552.24635	247.7
[M+Na-2H]-	514.20717	220.2
[M]+	493.23195	224.4
[M]-	493.23305	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.23978

220.5

[M+Na]+

516.22172

224.7

[M-H]-

492.22522

229.3

[M+NH4]+

511.26632

224.4

[M+K]+

532.19566

223.1

[M+H-H2O]+

476.22976

209.2

[M+HCOO]-

538.23070

234.9

[M+CH3COO]-

552.24635

247.7

[M+Na-2H]-

514.20717

220.2

[M]+

493.23195

224.4

[M]-

493.23305

224.4

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

{5-methyl-2-[2s-(methyl-pyridin-2-ylmethyl-carbamoyl)-pyrrolidin-1-yl]-4-oxo-4h-benzo[d][1,3]oxazin-6-yl}-carbamic acid tert-butyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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