PubChemLite - Schembl6637727 (C31H35N5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)N[C@@H](CC3=CC=CC=C3)C(=O)N(C)CCC4=CC=CC=N4)NC(=O)OC(C)(C)C

InChI

InChI=1S/C31H35N5O5/c1-20-23(35-30(39)41-31(2,3)4)14-15-24-26(20)28(38)40-29(33-24)34-25(19-21-11-7-6-8-12-21)27(37)36(5)18-16-22-13-9-10-17-32-22/h6-15,17,25H,16,18-19H2,1-5H3,(H,33,34)(H,35,39)/t25-/m0/s1

InChIKey

URQGZCNTKKIOEC-VWLOTQADSA-N

Compound name

tert-butyl N-[5-methyl-2-[[(2S)-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-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]+	558.27108	238.7
[M+Na]+	580.25302	240.6
[M-H]-	556.25652	247.7
[M+NH4]+	575.29762	238.6
[M+K]+	596.22696	239.1
[M+H-H2O]+	540.26106	225.3
[M+HCOO]-	602.26200	254.5
[M+CH3COO]-	616.27765	263.6
[M+Na-2H]-	578.23847	241.0
[M]+	557.26325	243.8
[M]-	557.26435	243.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.27108

238.7

[M+Na]+

580.25302

240.6

[M-H]-

556.25652

247.7

[M+NH4]+

575.29762

238.6

[M+K]+

596.22696

239.1

[M+H-H2O]+

540.26106

225.3

[M+HCOO]-

602.26200

254.5

[M+CH3COO]-

616.27765

263.6

[M+Na-2H]-

578.23847

241.0

[M]+

557.26325

243.8

[M]-

557.26435

243.8

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

Schembl6637727

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe