CID 3009923

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

Structural Information

Molecular Formula
C19H32N2O14S
SMILES
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)SC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC)NC(=O)O)O)O)O
InChI
InChI=1S/C19H32N2O14S/c1-6(23)20-10-7(24)3-19(17(29)30,35-15(10)12(26)8(25)4-22)36-5-9-13(27)14(28)11(21-18(31)32)16(33-2)34-9/h7-16,21-22,24-28H,3-5H2,1-2H3,(H,20,23)(H,29,30)(H,31,32)/t7-,8+,9+,10+,11+,12+,13+,14+,15+,16-,19-/m0/s1
InChIKey
RZTSKBVUWFOYLY-WNFJUFEDSA-N
Compound name
(2S,4S,5R,6R)-5-acetamido-2-[[(2S,3S,4R,5R,6S)-5-(carboxyamino)-3,4-dihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

544.1574 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.16468 216.0
[M+Na]+ 567.14662 216.2
[M-H]- 543.15012 212.9
[M+NH4]+ 562.19122 216.8
[M+K]+ 583.12056 213.9
[M+H-H2O]+ 527.15466 205.5
[M+HCOO]- 589.15560 219.0
[M+CH3COO]- 603.17125 244.1
[M+Na-2H]- 565.13207 244.4
[M]+ 544.15685 228.4
[M]- 544.15795 228.4
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.