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]+ 211.14411 149.5
[M+Na]+ 233.12605 153.8
[M-H]- 209.12955 149.1
[M+NH4]+ 228.17065 165.7
[M+K]+ 249.09999 150.9
[M+H-H2O]+ 193.13409 143.1
[M+HCOO]- 255.13503 169.6
[M+CH3COO]- 269.15068 188.2
[M+Na-2H]- 231.11150 150.7
[M]+ 210.13628 144.8
[M]- 210.13738 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.