CID 90658023

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

Structural Information

Molecular Formula
C12H14N2O3S2
SMILES
C1=CC=C(C=C1)C[C@]2(C(=O)N[C@](C(=O)N2)(CO)S)S
InChI
InChI=1S/C12H14N2O3S2/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
VZGSJJJQZPTKGR-VXGBXAGGSA-N
Compound name
(3R,6R)-3-benzyl-6-(hydroxymethyl)-3,6-bis(sulfanyl)piperazine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

298.0446 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.05188 160.1
[M+Na]+ 321.03382 167.6
[M-H]- 297.03732 159.2
[M+NH4]+ 316.07842 174.9
[M+K]+ 337.00776 160.9
[M+H-H2O]+ 281.04186 155.0
[M+HCOO]- 343.04280 164.1
[M+CH3COO]- 357.05845 190.9
[M+Na-2H]- 319.01927 162.3
[M]+ 298.04405 158.0
[M]- 298.04515 158.0
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.