PubChemLite - H-glu-glu-leu-oh (C16H27N3O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H27N3O8/c1-8(2)7-11(16(26)27)19-15(25)10(4-6-13(22)23)18-14(24)9(17)3-5-12(20)21/h8-11H,3-7,17H2,1-2H3,(H,18,24)(H,19,25)(H,20,21)(H,22,23)(H,26,27)/t9-,10-,11-/m0/s1

InChIKey

MUSGDMDGNGXULI-DCAQKATOSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic 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]+	390.18708	191.9
[M+Na]+	412.16902	203.0
[M-H]-	388.17252	202.2
[M+NH4]+	407.21362	198.0
[M+K]+	428.14296	195.8
[M+H-H2O]+	372.17706	192.1
[M+HCOO]-	434.17800	179.7
[M+CH3COO]-	448.19365	225.5
[M+Na-2H]-	410.15447	185.7
[M]+	389.17925	182.1
[M]-	389.18035	182.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.18708

191.9

[M+Na]+

412.16902

203.0

[M-H]-

388.17252

202.2

[M+NH4]+

407.21362

198.0

[M+K]+

428.14296

195.8

[M+H-H2O]+

372.17706

192.1

[M+HCOO]-

434.17800

179.7

[M+CH3COO]-

448.19365

225.5

[M+Na-2H]-

410.15447

185.7

[M]+

389.17925

182.1

[M]-

389.18035

182.1

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

H-glu-glu-leu-oh

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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