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 159.9
[M+Na]+ 289.07949 167.1
[M-H]- 265.08299 157.6
[M+NH4]+ 284.12409 174.0
[M+K]+ 305.05343 162.2
[M+H-H2O]+ 249.08753 153.9
[M+HCOO]- 311.08847 171.8
[M+CH3COO]- 325.10412 182.8
[M+Na-2H]- 287.06494 164.4
[M]+ 266.08972 154.0
[M]- 266.09082 154.0
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.