CID 68134

Djenkolic acid

Structural Information

Molecular Formula
C7H14N2O4S2
SMILES
C([C@@H](C(=O)O)N)SCSC[C@@H](C(=O)O)N
InChI
InChI=1S/C7H14N2O4S2/c8-4(6(10)11)1-14-3-15-2-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
InChIKey
JMQMNWIBUCGUDO-WHFBIAKZSA-N
Compound name
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

25
References

1885
Patents

254.0395 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.04678 153.3
[M+Na]+ 277.02872 155.4
[M-H]- 253.03222 148.2
[M+NH4]+ 272.07332 167.0
[M+K]+ 293.00266 151.6
[M+H-H2O]+ 237.03676 146.5
[M+HCOO]- 299.03770 159.5
[M+CH3COO]- 313.05335 192.5
[M+Na-2H]- 275.01417 148.6
[M]+ 254.03895 151.6
[M]- 254.04005 151.6
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.