CID 46937065

4-(2,5-diamino-5-hydroxy-pentyl)-phenol

Structural Information

Molecular Formula
C11H18N2O2
SMILES
C1=CC(=CC=C1C[C@@H](CC[C@@H](N)O)N)O
InChI
InChI=1S/C11H18N2O2/c12-9(3-6-11(13)15)7-8-1-4-10(14)5-2-8/h1-2,4-5,9,11,14-15H,3,6-7,12-13H2/t9-,11+/m1/s1
InChIKey
VTBBVHAOBBELOH-KOLCDFICSA-N
Compound name
4-[(2R,5S)-2,5-diamino-5-hydroxypentyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.13683 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.144106 149.5
[M+Na]+ 233.126048 153.8
[M-H]- 209.129554 149.1
[M+NH4]+ 228.170653 165.7
[M+K]+ 249.099988 150.9
[M+H-H2O]+ 193.134090 143.1
[M+HCOO]- 255.135031 169.6
[M+CH3COO]- 269.150681 188.2
[M+Na-2H]- 231.111496 150.7
[M]+ 210.13628142 144.8
[M]- 210.13737858 144.8
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.