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

1919
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

literature stripe

Patent stripe

patents stripe