CID 3078444

121213-21-6

Structural Information

Molecular Formula
C8H13NO5S2
SMILES
C(CS)[C@@H](C(=O)O)NC(=O)CSCC(=O)O
InChI
InChI=1S/C8H13NO5S2/c10-6(3-16-4-7(11)12)9-5(1-2-15)8(13)14/h5,15H,1-4H2,(H,9,10)(H,11,12)(H,13,14)/t5-/m0/s1
InChIKey
JXVPSTRNHZDJFF-YFKPBYRVSA-N
Compound name
(2S)-2-[[2-(carboxymethylsulfanyl)acetyl]amino]-4-sulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

267.02353 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.03081 156.9
[M+Na]+ 290.01275 159.6
[M-H]- 266.01625 152.9
[M+NH4]+ 285.05735 170.9
[M+K]+ 305.98669 156.4
[M+H-H2O]+ 250.02079 150.4
[M+HCOO]- 312.02173 163.7
[M+CH3COO]- 326.03738 191.9
[M+Na-2H]- 287.99820 153.3
[M]+ 267.02298 159.1
[M]- 267.02408 159.1
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

No patent data available for this compound.