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]+	383.156106	185.7
[M+Na]+	405.138048	187.6
[M-H]-	381.141554	181.0
[M+NH4]+	400.182653	191.0
[M+K]+	421.111988	184.3
[M+H-H2O]+	365.146090	178.5
[M+HCOO]-	427.147031	193.7
[M+CH3COO]-	441.162681	212.6
[M+Na-2H]-	403.123496	183.3
[M]+	382.14828142	177.3
[M]-	382.14937858	177.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.156106

185.7

[M+Na]+

405.138048

187.6

[M-H]-

381.141554

181.0

[M+NH4]+

400.182653

191.0

[M+K]+

421.111988

184.3

[M+H-H2O]+

365.146090

178.5

[M+HCOO]-

427.147031

193.7

[M+CH3COO]-

441.162681

212.6

[M+Na-2H]-

403.123496

183.3

[M]+

382.14828142

177.3

[M]-

382.14937858

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

Patent stripe