CID 90659074

3-benzyl-3,6-dihydroxy-6-(hydroxymethyl)-dkp

Structural Information

Molecular Formula
C12H14N2O5
SMILES
C1=CC=C(C=C1)C[C@]2(C(=O)N[C@](C(=O)N2)(CO)O)O
InChI
InChI=1S/C12H14N2O5/c15-7-12(19)10(17)13-11(18,9(16)14-12)6-8-4-2-1-3-5-8/h1-5,15,18-19H,6-7H2,(H,13,17)(H,14,16)/t11-,12-/m1/s1
InChIKey
PXYPZMRMTKVYSM-VXGBXAGGSA-N
Compound name
(3R,6R)-3-benzyl-3,6-dihydroxy-6-(hydroxymethyl)piperazine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

266.09027 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.09755 158.8
[M+Na]+ 289.07949 168.1
[M+NH4]+ 284.12409 165.5
[M+K]+ 305.05343 161.4
[M-H]- 265.08299 157.2
[M+Na-2H]- 287.06494 164.5
[M]+ 266.08972 159.4
[M]- 266.09082 159.4
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.