PubChemLite - 2-(dimethylamino)-n-[[2-[[2-(4-methoxyphenyl)-1-(pyrrolidine-1-carbonyl)cyclopropyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]acetamide (C29H35N5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)NC3(CC3C4=CC=C(C=C4)OC)C(=O)N5CCCC5)CNC(=O)CN(C)C

InChI

InChI=1S/C29H35N5O5/c1-18-20(16-30-24(35)17-33(2)3)9-12-23-25(18)26(36)39-28(31-23)32-29(27(37)34-13-5-6-14-34)15-22(29)19-7-10-21(38-4)11-8-19/h7-12,22H,5-6,13-17H2,1-4H3,(H,30,35)(H,31,32)

InChIKey

SQKGOWVGNOLLCB-UHFFFAOYSA-N

Compound name

2-(dimethylamino)-N-[[2-[[2-(4-methoxyphenyl)-1-(pyrrolidine-1-carbonyl)cyclopropyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]acetamide

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]+	534.27108	226.0
[M+Na]+	556.25302	231.2
[M-H]-	532.25652	238.5
[M+NH4]+	551.29762	226.9
[M+K]+	572.22696	228.1
[M+H-H2O]+	516.26106	216.6
[M+HCOO]-	578.26200	243.3
[M+CH3COO]-	592.27765	258.9
[M+Na-2H]-	554.23847	224.8
[M]+	533.26325	232.6
[M]-	533.26435	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.27108

226.0

[M+Na]+

556.25302

231.2

[M-H]-

532.25652

238.5

[M+NH4]+

551.29762

226.9

[M+K]+

572.22696

228.1

[M+H-H2O]+

516.26106

216.6

[M+HCOO]-

578.26200

243.3

[M+CH3COO]-

592.27765

258.9

[M+Na-2H]-

554.23847

224.8

[M]+

533.26325

232.6

[M]-

533.26435

232.6

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

2-(dimethylamino)-n-[[2-[[2-(4-methoxyphenyl)-1-(pyrrolidine-1-carbonyl)cyclopropyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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