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]+ 268.030806 156.9
[M+Na]+ 290.012748 159.6
[M-H]- 266.016254 152.9
[M+NH4]+ 285.057353 170.9
[M+K]+ 305.986688 156.4
[M+H-H2O]+ 250.020790 150.4
[M+HCOO]- 312.021731 163.7
[M+CH3COO]- 326.037381 191.9
[M+Na-2H]- 287.998196 153.3
[M]+ 267.02298142 159.1
[M]- 267.02407858 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

literature stripe

Patent stripe

No patent data available for this compound.