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]+ 295.14412 170.0
[M+Na]+ 317.12606 176.8
[M-H]- 293.12956 174.2
[M+NH4]+ 312.17066 180.8
[M+K]+ 333.10000 170.4
[M+H-H2O]+ 277.13410 159.8
[M+HCOO]- 339.13504 187.5
[M+CH3COO]- 353.15069 179.7
[M+Na-2H]- 315.11151 174.3
[M]+ 294.13629 167.5
[M]- 294.13739 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.