CID 136662823

Chebi:85936

Structural Information

Molecular Formula
C16H22N4O7
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.14883 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.15611 184.7
[M+Na]+ 405.13805 188.0
[M+NH4]+ 400.18265 185.9
[M+K]+ 421.11199 187.4
[M-H]- 381.14155 180.9
[M+Na-2H]- 403.12350 184.2
[M]+ 382.14828 183.0
[M]- 382.14938 183.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.