PubChemLite - Emd527040 (C29H32Cl2N4O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC[C@@H](C(=O)NC(CC(=O)O)C2=CC(=CC(=C2)Cl)Cl)NC(=O)CCCCNC3=CC=CC=N3

InChI

InChI=1S/C29H32Cl2N4O5/c30-22-14-21(15-23(31)16-22)24(17-28(37)38)35-29(39)25(19-40-18-20-8-2-1-3-9-20)34-27(36)11-5-7-13-33-26-10-4-6-12-32-26/h1-4,6,8-10,12,14-16,24-25H,5,7,11,13,17-19H2,(H,32,33)(H,34,36)(H,35,39)(H,37,38)/t24?,25-/m0/s1

InChIKey

JHJAHOCSWUTJGR-BBMPLOMVSA-N

Compound name

3-(3,5-dichlorophenyl)-3-[[(2S)-3-phenylmethoxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid

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]+	587.18228	232.5
[M+Na]+	609.16422	232.1
[M-H]-	585.16772	237.2
[M+NH4]+	604.20882	233.0
[M+K]+	625.13816	226.7
[M+H-H2O]+	569.17226	222.1
[M+HCOO]-	631.17320	240.9
[M+CH3COO]-	645.18885	258.0
[M+Na-2H]-	607.14967	229.9
[M]+	586.17445	237.8
[M]-	586.17555	237.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.18228

232.5

[M+Na]+

609.16422

232.1

[M-H]-

585.16772

237.2

[M+NH4]+

604.20882

233.0

[M+K]+

625.13816

226.7

[M+H-H2O]+

569.17226

222.1

[M+HCOO]-

631.17320

240.9

[M+CH3COO]-

645.18885

258.0

[M+Na-2H]-

607.14967

229.9

[M]+

586.17445

237.8

[M]-

586.17555

237.8

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

Emd527040

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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