PubChemLite - L-glutamic acid, n-(3-(2-(4-(acetylamino)-1-oxobutyl)-5-chlorophenyl)-1-oxopropyl)-, diethyl ester (C24H33ClN2O7)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CC[C@@H](C(=O)OCC)NC(=O)CCC1=C(C=CC(=C1)Cl)C(=O)CCCNC(=O)C

InChI

InChI=1S/C24H33ClN2O7/c1-4-33-23(31)13-11-20(24(32)34-5-2)27-22(30)12-8-17-15-18(25)9-10-19(17)21(29)7-6-14-26-16(3)28/h9-10,15,20H,4-8,11-14H2,1-3H3,(H,26,28)(H,27,30)/t20-/m0/s1

InChIKey

VWBGLRIKQHXDPW-FQEVSTJZSA-N

Compound name

diethyl (2S)-2-[3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanoylamino]pentanedioate

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]+	497.20491	217.8
[M+Na]+	519.18685	219.0
[M-H]-	495.19035	219.9
[M+NH4]+	514.23145	226.8
[M+K]+	535.16079	216.8
[M+H-H2O]+	479.19489	210.2
[M+HCOO]-	541.19583	221.4
[M+CH3COO]-	555.21148	245.0
[M+Na-2H]-	517.17230	211.1
[M]+	496.19708	227.3
[M]-	496.19818	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.20491

217.8

[M+Na]+

519.18685

219.0

[M-H]-

495.19035

219.9

[M+NH4]+

514.23145

226.8

[M+K]+

535.16079

216.8

[M+H-H2O]+

479.19489

210.2

[M+HCOO]-

541.19583

221.4

[M+CH3COO]-

555.21148

245.0

[M+Na-2H]-

517.17230

211.1

[M]+

496.19708

227.3

[M]-

496.19818

227.3

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

L-glutamic acid, n-(3-(2-(4-(acetylamino)-1-oxobutyl)-5-chlorophenyl)-1-oxopropyl)-, diethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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