PubChemLite - 86632-64-6 (C16H24N4O8)

Structural Information

Molecular Formula

SMILES

CCCC[C@@H](C(=O)N[C@@H](C1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)C(=O)O)N

InChI

InChI=1S/C16H24N4O8/c1-2-3-4-7(17)13(24)19-9(15(25)26)12-10(22)11(23)14(28-12)20-6-5-8(21)18-16(20)27/h5-7,9-12,14,22-23H,2-4,17H2,1H3,(H,19,24)(H,25,26)(H,18,21,27)/t7-,9-,10-,11+,12?,14+/m0/s1

InChIKey

MJLANALQVVJGQU-ZYUTXBQYSA-N

Compound name

(2S)-2-[[(2S)-2-aminohexanoyl]amino]-2-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic 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]+	401.16670	189.8
[M+Na]+	423.14864	192.7
[M-H]-	399.15214	189.2
[M+NH4]+	418.19324	194.4
[M+K]+	439.12258	191.7
[M+H-H2O]+	383.15668	181.5
[M+HCOO]-	445.15762	201.3
[M+CH3COO]-	459.17327	220.7
[M+Na-2H]-	421.13409	184.3
[M]+	400.15887	187.4
[M]-	400.15997	187.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.16670

189.8

[M+Na]+

423.14864

192.7

[M-H]-

399.15214

189.2

[M+NH4]+

418.19324

194.4

[M+K]+

439.12258

191.7

[M+H-H2O]+

383.15668

181.5

[M+HCOO]-

445.15762

201.3

[M+CH3COO]-

459.17327

220.7

[M+Na-2H]-

421.13409

184.3

[M]+

400.15887

187.4

[M]-

400.15997

187.4

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

86632-64-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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