CID 145864739

Chebi:145881

Structural Information

Molecular Formula
C18H18N2O2
SMILES
C1=CC(=CC=C1C[C@H]2C=N[C@H](C=N2)CC3=CC=C(C=C3)O)O
InChI
InChI=1S/C18H18N2O2/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/h1-8,11-12,15-16,21-22H,9-10H2/t15-,16-/m0/s1
InChIKey
BOTXEKVOVVKESU-HOTGVXAUSA-N
Compound name
4-[[(2S,5S)-5-[(4-hydroxyphenyl)methyl]-2,5-dihydropyrazin-2-yl]methyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.13684 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.144116 170.0
[M+Na]+ 317.126058 176.8
[M-H]- 293.129564 174.2
[M+NH4]+ 312.170663 180.8
[M+K]+ 333.099998 170.4
[M+H-H2O]+ 277.134100 159.8
[M+HCOO]- 339.135041 187.5
[M+CH3COO]- 353.150691 179.7
[M+Na-2H]- 315.111506 174.3
[M]+ 294.13629142 167.5
[M]- 294.13738858 167.5
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.