CID 171662551

Gmdtc

Structural Information

Molecular Formula
C12H23NO7S3
SMILES
CSCC[C@@H](C(=O)O)N(C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)C(=S)S
InChI
InChI=1S/C12H23NO7S3/c1-23-3-2-6(11(19)20)13(12(21)22)4-7(15)9(17)10(18)8(16)5-14/h6-10,14-18H,2-5H2,1H3,(H,19,20)(H,21,22)/t6-,7-,8+,9+,10+/m0/s1
InChIKey
FKXNZGSDSIYSKD-SRQGCSHVSA-N
Compound name
(2S)-2-[dithiocarboxy-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.06366 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.07094 180.4
[M+Na]+ 412.05288 176.4
[M-H]- 388.05638 169.6
[M+NH4]+ 407.09748 186.0
[M+K]+ 428.02682 171.9
[M+H-H2O]+ 372.06092 173.4
[M+HCOO]- 434.06186 171.5
[M+CH3COO]- 448.07751 211.0
[M+Na-2H]- 410.03833 172.6
[M]+ 389.06311 178.8
[M]- 389.06421 178.8
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

No patent data available for this compound.