CID 2772121

76820-35-4

Structural Information

Molecular Formula

C₁₄H₂₁N₃O₆

SMILES

C1=C(C=C(C=C1C(=O)NCC(CO)O)N)C(=O)NCC(CO)O

InChI

InChI=1S/C14H21N3O6/c15-10-2-8(13(22)16-4-11(20)6-18)1-9(3-10)14(23)17-5-12(21)7-19/h1-3,11-12,18-21H,4-7,15H2,(H,16,22)(H,17,23)

InChIKey

XOZGAPXHJKSZCU-UHFFFAOYSA-N

Compound name

5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)benzene-1,3-dicarboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 185
Patents: 327.14304 Da
Monoisotopic Mass: -2.8
XlogP (predicted)

Profile

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]+	328.15032	174.2
[M+Na]+	350.13226	175.8
[M-H]-	326.13576	171.5
[M+NH4]+	345.17686	183.7
[M+K]+	366.10620	174.3
[M+H-H2O]+	310.14030	166.6
[M+HCOO]-	372.14124	191.0
[M+CH3COO]-	386.15689	208.9
[M+Na-2H]-	348.11771	171.7
[M]+	327.14249	170.3
[M]-	327.14359	170.3

Literature stripe

literature stripe

Patent stripe

patents stripe