CID 14216021

117974-05-7

Structural Information

Molecular Formula
C10H16N2O6S
SMILES
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)CC(=O)O
InChI
InChI=1S/C10H16N2O6S/c13-7(2-1-3-8(14)15)12-6(5-19)10(18)11-4-9(16)17/h6,19H,1-5H2,(H,11,18)(H,12,13)(H,14,15)(H,16,17)/t6-/m0/s1
InChIKey
DVEMKECFEGBNPW-LURJTMIESA-N
Compound name
5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

292.0729 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.08018 165.9
[M+Na]+ 315.06212 167.6
[M+NH4]+ 310.10672 167.7
[M+K]+ 331.03606 166.3
[M-H]- 291.06562 160.3
[M+Na-2H]- 313.04757 162.6
[M]+ 292.07235 163.9
[M]- 292.07345 163.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe