CID 3009809

[(2s,4s,5r,6r)-5-acetamido-6-[(1r,2r)-3-acetamido-1,2-dihydroxy-propyl]-2-carboxy-4-hydroxy-tetrahydropyran-2-yl]sulfanyl-methyl-mercury

Structural Information

Molecular Formula
C13H22N2O8S
SMILES
CC(=O)NC[C@H]([C@H]([C@H]1[C@@H]([C@H](C[C@@](O1)(C(=O)O)S)O)NC(=O)C)O)O
InChI
InChI=1S/C13H22N2O8S/c1-5(16)14-4-8(19)10(20)11-9(15-6(2)17)7(18)3-13(24,23-11)12(21)22/h7-11,18-20,24H,3-4H2,1-2H3,(H,14,16)(H,15,17)(H,21,22)/t7-,8+,9+,10+,11+,13-/m0/s1
InChIKey
TUBHPQLKSCVHHY-GRRZBWEESA-N
Compound name
(2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-acetamido-1,2-dihydroxypropyl]-4-hydroxy-2-sulfanyloxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

366.10968 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.11696 179.0
[M+Na]+ 389.09890 179.4
[M-H]- 365.10240 176.1
[M+NH4]+ 384.14350 188.1
[M+K]+ 405.07284 180.0
[M+H-H2O]+ 349.10694 173.9
[M+HCOO]- 411.10788 184.4
[M+CH3COO]- 425.12353 212.1
[M+Na-2H]- 387.08435 175.5
[M]+ 366.10913 177.7
[M]- 366.11023 177.7
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.