PubChemLite - {4-[(2s)-2-({[(1s)-1-carboxy-2-phenylethyl]carbamoyl}amino)-3-oxo-3-(pentylamino)propyl]phenoxy}malonic acid (C27H33N3O9)

Structural Information

Molecular Formula

SMILES

CCCCCNC(=O)[C@H](CC1=CC=C(C=C1)OC(C(=O)O)C(=O)O)NC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C27H33N3O9/c1-2-3-7-14-28-23(31)20(15-18-10-12-19(13-11-18)39-22(25(34)35)26(36)37)29-27(38)30-21(24(32)33)16-17-8-5-4-6-9-17/h4-6,8-13,20-22H,2-3,7,14-16H2,1H3,(H,28,31)(H,32,33)(H,34,35)(H,36,37)(H2,29,30,38)/t20-,21-/m0/s1

InChIKey

BKONADSQADEJJP-SFTDATJTSA-N

Compound name

2-[4-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic 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]+	544.22898	225.6
[M+Na]+	566.21092	220.7
[M-H]-	542.21442	225.8
[M+NH4]+	561.25552	225.3
[M+K]+	582.18486	221.7
[M+H-H2O]+	526.21896	215.2
[M+HCOO]-	588.21990	238.7
[M+CH3COO]-	602.23555	252.1
[M+Na-2H]-	564.19637	218.6
[M]+	543.22115	225.7
[M]-	543.22225	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.22898

225.6

[M+Na]+

566.21092

220.7

[M-H]-

542.21442

225.8

[M+NH4]+

561.25552

225.3

[M+K]+

582.18486

221.7

[M+H-H2O]+

526.21896

215.2

[M+HCOO]-

588.21990

238.7

[M+CH3COO]-

602.23555

252.1

[M+Na-2H]-

564.19637

218.6

[M]+

543.22115

225.7

[M]-

543.22225

225.7

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

{4-[(2s)-2-({[(1s)-1-carboxy-2-phenylethyl]carbamoyl}amino)-3-oxo-3-(pentylamino)propyl]phenoxy}malonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe