PubChemLite - Schembl6637693 (C28H35N5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)NC3(CCCC3)C(=O)N(C)CCC4=CC=NC=C4)NC(=O)OC(C)(C)C

InChI

InChI=1S/C28H35N5O5/c1-18-20(31-26(36)38-27(2,3)4)8-9-21-22(18)23(34)37-25(30-21)32-28(13-6-7-14-28)24(35)33(5)17-12-19-10-15-29-16-11-19/h8-11,15-16H,6-7,12-14,17H2,1-5H3,(H,30,32)(H,31,36)

InChIKey

LBKLMRQETQIBGX-UHFFFAOYSA-N

Compound name

tert-butyl N-[5-methyl-2-[[1-[methyl(2-pyridin-4-ylethyl)carbamoyl]cyclopentyl]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]+	522.27108	225.5
[M+Na]+	544.25302	228.2
[M-H]-	520.25652	235.0
[M+NH4]+	539.29762	231.1
[M+K]+	560.22696	227.3
[M+H-H2O]+	504.26106	214.8
[M+HCOO]-	566.26200	241.7
[M+CH3COO]-	580.27765	254.2
[M+Na-2H]-	542.23847	227.5
[M]+	521.26325	229.1
[M]-	521.26435	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.27108

225.5

[M+Na]+

544.25302

228.2

[M-H]-

520.25652

235.0

[M+NH4]+

539.29762

231.1

[M+K]+

560.22696

227.3

[M+H-H2O]+

504.26106

214.8

[M+HCOO]-

566.26200

241.7

[M+CH3COO]-

580.27765

254.2

[M+Na-2H]-

542.23847

227.5

[M]+

521.26325

229.1

[M]-

521.26435

229.1

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

Schembl6637693

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe