PubChemLite - Schembl6637653 (C31H35N5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)N(CCC3=CC=CC=C3)C(=O)N(C)CCC4=CC=NC=C4)NC(=O)OC(C)(C)C

InChI

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

InChIKey

RSCPZWHIEKUZBU-UHFFFAOYSA-N

Compound name

tert-butyl N-[5-methyl-2-[[methyl(2-pyridin-4-ylethyl)carbamoyl]-(2-phenylethyl)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	239.8
[M+Na]+	580.25302	242.2
[M-H]-	556.25652	250.1
[M+NH4]+	575.29762	240.4
[M+K]+	596.22696	241.3
[M+H-H2O]+	540.26106	226.0
[M+HCOO]-	602.26200	257.0
[M+CH3COO]-	616.27765	265.0
[M+Na-2H]-	578.23847	242.3
[M]+	557.26325	246.5
[M]-	557.26435	246.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.27108

239.8

[M+Na]+

580.25302

242.2

[M-H]-

556.25652

250.1

[M+NH4]+

575.29762

240.4

[M+K]+

596.22696

241.3

[M+H-H2O]+

540.26106

226.0

[M+HCOO]-

602.26200

257.0

[M+CH3COO]-

616.27765

265.0

[M+Na-2H]-

578.23847

242.3

[M]+

557.26325

246.5

[M]-

557.26435

246.5

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

Schembl6637653

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe