PubChemLite - Chebi:85936 (C16H22N4O7)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CC2(C(=NC[C@@H]([C@@H]([C@@H](CO)O)O)O)NC(=O)NC2=O)N)O

InChI

InChI=1S/C16H22N4O7/c17-16(5-8-1-3-9(22)4-2-8)13(19-15(27)20-14(16)26)18-6-10(23)12(25)11(24)7-21/h1-4,10-12,21-25H,5-7,17H2,(H2,18,19,20,26,27)/t10-,11+,12-,16?/m0/s1

InChIKey

XETIGMNRSOUDLK-USDBNLMRSA-N

Compound name

5-amino-5-[(4-hydroxyphenyl)methyl]-6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]imino-1,3-diazinane-2,4-dione

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]+	383.15611	185.7
[M+Na]+	405.13805	187.6
[M-H]-	381.14155	181.0
[M+NH4]+	400.18265	191.0
[M+K]+	421.11199	184.3
[M+H-H2O]+	365.14609	178.5
[M+HCOO]-	427.14703	193.7
[M+CH3COO]-	441.16268	212.6
[M+Na-2H]-	403.12350	183.3
[M]+	382.14828	177.3
[M]-	382.14938	177.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.15611

185.7

[M+Na]+

405.13805

187.6

[M-H]-

381.14155

181.0

[M+NH4]+

400.18265

191.0

[M+K]+

421.11199

184.3

[M+H-H2O]+

365.14609

178.5

[M+HCOO]-

427.14703

193.7

[M+CH3COO]-

441.16268

212.6

[M+Na-2H]-

403.12350

183.3

[M]+

382.14828

177.3

[M]-

382.14938

177.3

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

Chebi:85936

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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