PubChemLite - N-2-(quinol-co)-asn-nh[1-bz-2oxo(ph)pr] (C30H28N4O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3

InChI

InChI=1S/C30H28N4O4/c31-28(36)19-26(34-29(37)24-16-15-22-13-7-8-14-23(22)32-24)30(38)33-25(17-20-9-3-1-4-10-20)27(35)18-21-11-5-2-6-12-21/h1-16,25-26H,17-19H2,(H2,31,36)(H,33,38)(H,34,37)/t25-,26-/m0/s1

InChIKey

PQXCOFMAVKHDOP-UIOOFZCWSA-N

Compound name

(2S)-N-[(2S)-3-oxo-1,4-diphenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide

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]+	509.21834	219.9
[M+Na]+	531.20028	218.3
[M-H]-	507.20378	226.3
[M+NH4]+	526.24488	222.1
[M+K]+	547.17422	214.4
[M+H-H2O]+	491.20832	207.6
[M+HCOO]-	553.20926	236.0
[M+CH3COO]-	567.22491	251.1
[M+Na-2H]-	529.18573	219.7
[M]+	508.21051	217.2
[M]-	508.21161	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.21834

219.9

[M+Na]+

531.20028

218.3

[M-H]-

507.20378

226.3

[M+NH4]+

526.24488

222.1

[M+K]+

547.17422

214.4

[M+H-H2O]+

491.20832

207.6

[M+HCOO]-

553.20926

236.0

[M+CH3COO]-

567.22491

251.1

[M+Na-2H]-

529.18573

219.7

[M]+

508.21051

217.2

[M]-

508.21161

217.2

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

N-2-(quinol-co)-asn-nh[1-bz-2oxo(ph)pr]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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