CID 3009929

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

Structural Information

Molecular Formula
C22H36N2O14S
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)NC(=O)C)O)O)O
InChI
InChI=1S/C22H36N2O14S/c1-8(25)23-14-11(28)5-22(21(33)34,38-19(14)16(30)12(29)6-36-10(3)27)39-7-13-17(31)18(32)15(24-9(2)26)20(35-4)37-13/h11-20,28-32H,5-7H2,1-4H3,(H,23,25)(H,24,26)(H,33,34)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20?,22-/m0/s1
InChIKey
JAEQJLSBAPQFEL-SMWPMZLSSA-N
Compound name
(2S,4S,5R,6R)-5-acetamido-2-[[(2S,3S,4R,5R)-5-acetamido-3,4-dihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

584.1887 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.19598 224.2
[M+Na]+ 607.17792 224.3
[M-H]- 583.18142 222.4
[M+NH4]+ 602.22252 225.3
[M+K]+ 623.15186 220.1
[M+H-H2O]+ 567.18596 213.3
[M+HCOO]- 629.18690 227.3
[M+CH3COO]- 643.20255 255.0
[M+Na-2H]- 605.16337 253.5
[M]+ 584.18815 239.3
[M]- 584.18925 239.3
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.