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 165.2
[M+Na]+ 315.06212 166.9
[M-H]- 291.06562 161.5
[M+NH4]+ 310.10672 177.9
[M+K]+ 331.03606 165.7
[M+H-H2O]+ 275.07016 158.3
[M+HCOO]- 337.07110 177.9
[M+CH3COO]- 351.08675 200.2
[M+Na-2H]- 313.04757 161.7
[M]+ 292.07235 166.8
[M]- 292.07345 166.8
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