PubChemLite - A-893 (C29H38Cl2N4O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N(CCNC[C@@H](C2=C3C(=CC=C2)NC(=O)CO3)O)C(=O)CCNCCC4=CC(=C(C=C4)Cl)Cl

InChI

InChI=1S/C29H38Cl2N4O4/c30-23-10-9-20(17-24(23)31)11-13-32-14-12-28(38)35(21-5-2-1-3-6-21)16-15-33-18-26(36)22-7-4-8-25-29(22)39-19-27(37)34-25/h4,7-10,17,21,26,32-33,36H,1-3,5-6,11-16,18-19H2,(H,34,37)/t26-/m0/s1

InChIKey

WVRBXBROEPXZHF-SANMLTNESA-N

Compound name

N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-[[(2R)-2-hydroxy-2-(3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]propanamide

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]+	577.23428	234.7
[M+Na]+	599.21622	233.2
[M-H]-	575.21972	239.3
[M+NH4]+	594.26082	235.5
[M+K]+	615.19016	227.9
[M+H-H2O]+	559.22426	224.4
[M+HCOO]-	621.22520	236.0
[M+CH3COO]-	635.24085	258.6
[M+Na-2H]-	597.20167	231.3
[M]+	576.22645	233.9
[M]-	576.22755	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.23428

234.7

[M+Na]+

599.21622

233.2

[M-H]-

575.21972

239.3

[M+NH4]+

594.26082

235.5

[M+K]+

615.19016

227.9

[M+H-H2O]+

559.22426

224.4

[M+HCOO]-

621.22520

236.0

[M+CH3COO]-

635.24085

258.6

[M+Na-2H]-

597.20167

231.3

[M]+

576.22645

233.9

[M]-

576.22755

233.9

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

A-893

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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