CID 134820092

(s,s)-2,5-di-(p-hydroxybenzyl)piperazine

Structural Information

Molecular Formula
C18H22N2O2
SMILES
C1[C@@H](NC[C@@H](N1)CC2=CC=C(C=C2)O)CC3=CC=C(C=C3)O
InChI
InChI=1S/C18H22N2O2/c21-17-5-1-13(2-6-17)9-15-11-20-16(12-19-15)10-14-3-7-18(22)8-4-14/h1-8,15-16,19-22H,9-12H2/t15-,16-/m0/s1
InChIKey
CMWOCHXOAOFYCY-HOTGVXAUSA-N
Compound name
4-[[(2S,5S)-5-[(4-hydroxyphenyl)methyl]piperazin-2-yl]methyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

298.16812 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.17540 172.6
[M+Na]+ 321.15734 176.6
[M-H]- 297.16084 173.4
[M+NH4]+ 316.20194 181.7
[M+K]+ 337.13128 169.0
[M+H-H2O]+ 281.16538 163.2
[M+HCOO]- 343.16632 184.3
[M+CH3COO]- 357.18197 179.9
[M+Na-2H]- 319.14279 174.2
[M]+ 298.16757 163.9
[M]- 298.16867 163.9
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

patents stripe