PubChemLite - Chembl325687 (C23H32N4O4)

Structural Information

Molecular Formula

SMILES

C1CNCCC1CCCC(=O)NCC(=O)N[C@H](CCC2=CNC3=CC=CC=C32)C(=O)O

InChI

InChI=1S/C23H32N4O4/c28-21(7-3-4-16-10-12-24-13-11-16)26-15-22(29)27-20(23(30)31)9-8-17-14-25-19-6-2-1-5-18(17)19/h1-2,5-6,14,16,20,24-25H,3-4,7-13,15H2,(H,26,28)(H,27,29)(H,30,31)/t20-/m1/s1

InChIKey

WDRKDCBKBCRZSK-HXUWFJFHSA-N

Compound name

(2R)-4-(1H-indol-3-yl)-2-[[2-(4-piperidin-4-ylbutanoylamino)acetyl]amino]butanoic 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]+	429.24965	200.6
[M+Na]+	451.23159	199.1
[M-H]-	427.23509	199.6
[M+NH4]+	446.27619	206.5
[M+K]+	467.20553	194.1
[M+H-H2O]+	411.23963	191.0
[M+HCOO]-	473.24057	211.9
[M+CH3COO]-	487.25622	225.4
[M+Na-2H]-	449.21704	198.2
[M]+	428.24182	195.1
[M]-	428.24292	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.24965

200.6

[M+Na]+

451.23159

199.1

[M-H]-

427.23509

199.6

[M+NH4]+

446.27619

206.5

[M+K]+

467.20553

194.1

[M+H-H2O]+

411.23963

191.0

[M+HCOO]-

473.24057

211.9

[M+CH3COO]-

487.25622

225.4

[M+Na-2H]-

449.21704

198.2

[M]+

428.24182

195.1

[M]-

428.24292

195.1

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

Chembl325687

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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