CID 3009928

(2s,4s,5r,6r)-5-acetamido-6-[(1r,2r)-3-acetoxy-1,2-dihydroxy-propyl]-4-hydroxy-2-[[(2s,3s,4s,5r)-3,4,5-trihydroxy-6-methoxy-tetrahydropyran-2-yl]methylsulfanyl]tetrahydropyran-2-carboxylic acid

Structural Information

Molecular Formula
C20H33NO14S
SMILES
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COC(=O)C)O)O)(C(=O)O)SC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC)O)O)O)O
InChI
InChI=1S/C20H33NO14S/c1-7(22)21-12-9(24)4-20(19(30)31,35-17(12)13(26)10(25)5-33-8(2)23)36-6-11-14(27)15(28)16(29)18(32-3)34-11/h9-18,24-29H,4-6H2,1-3H3,(H,21,22)(H,30,31)/t9-,10+,11+,12+,13+,14+,15-,16+,17+,18?,20-/m0/s1
InChIKey
UPIYZSAIZZABBL-UWDMKRDESA-N
Compound name
(2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-hydroxy-2-[[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

543.1622 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.16948 214.4
[M+Na]+ 566.15142 215.2
[M-H]- 542.15492 211.7
[M+NH4]+ 561.19602 215.3
[M+K]+ 582.12536 210.7
[M+H-H2O]+ 526.15946 204.1
[M+HCOO]- 588.16040 217.6
[M+CH3COO]- 602.17605 242.0
[M+Na-2H]- 564.13687 241.3
[M]+ 543.16165 225.9
[M]- 543.16275 225.9
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.