CID 3009927

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

Structural Information

Molecular Formula
C19H33NO13S
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](O[C@H]([C@@H]([C@H]2O)O)OC)CO)O
InChI
InChI=1S/C19H33NO13S/c1-7(23)20-12-9(24)3-19(18(29)30,33-16(12)14(27)10(25)4-21)34-6-8-11(5-22)32-17(31-2)15(28)13(8)26/h8-17,21-22,24-28H,3-6H2,1-2H3,(H,20,23)(H,29,30)/t8-,9+,10-,11-,12-,13+,14-,15-,16-,17-,19+/m1/s1
InChIKey
FFYGJVBDYLSPPV-BLHUESDOSA-N
Compound name
(2S,4S,5R,6R)-5-acetamido-2-[[(2S,3S,4S,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-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

515.16724 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.17452 211.0
[M+Na]+ 538.15646 212.3
[M-H]- 514.15996 207.1
[M+NH4]+ 533.20106 211.8
[M+K]+ 554.13040 208.7
[M+H-H2O]+ 498.16450 200.9
[M+HCOO]- 560.16544 214.1
[M+CH3COO]- 574.18109 235.0
[M+Na-2H]- 536.14191 237.3
[M]+ 515.16669 221.0
[M]- 515.16779 221.0
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.