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]+ 267.097546 159.9
[M+Na]+ 289.079488 167.1
[M-H]- 265.082994 157.6
[M+NH4]+ 284.124093 174.0
[M+K]+ 305.053428 162.2
[M+H-H2O]+ 249.087530 153.9
[M+HCOO]- 311.088471 171.8
[M+CH3COO]- 325.104121 182.8
[M+Na-2H]- 287.064936 164.4
[M]+ 266.08972142 154.0
[M]- 266.09081858 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.