PubChemLite - L-alanyl-gamma-d-glutamyl-meso-2,6-diaminoheptanedioate (C15H26N4O8)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)O)C(=O)O)N

InChI

InChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/t7-,8+,9-,10+/m0/s1

InChIKey

FMNCPUGORYYCEM-QCLAVDOMSA-N

Compound name

(2R,6S)-2-amino-6-[[(4R)-4-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]heptanedioic 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]+	391.18233	187.2
[M+Na]+	413.16427	199.2
[M-H]-	389.16777	199.2
[M+NH4]+	408.20887	191.3
[M+K]+	429.13821	190.4
[M+H-H2O]+	373.17231	186.0
[M+HCOO]-	435.17325	172.7
[M+CH3COO]-	449.18890	228.2
[M+Na-2H]-	411.14972	181.2
[M]+	390.17450	174.1
[M]-	390.17560	174.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.18233

187.2

[M+Na]+

413.16427

199.2

[M-H]-

389.16777

199.2

[M+NH4]+

408.20887

191.3

[M+K]+

429.13821

190.4

[M+H-H2O]+

373.17231

186.0

[M+HCOO]-

435.17325

172.7

[M+CH3COO]-

449.18890

228.2

[M+Na-2H]-

411.14972

181.2

[M]+

390.17450

174.1

[M]-

390.17560

174.1

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

L-alanyl-gamma-d-glutamyl-meso-2,6-diaminoheptanedioate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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