CID 3009926

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

Structural Information

Molecular Formula
C18H31NO13S
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](C2[C@H]([C@H](C(O2)OC)O)O)O)O
InChI
InChI=1S/C18H31NO13S/c1-6(21)19-10-7(22)3-18(17(28)29,32-15(10)11(25)8(23)4-20)33-5-9(24)14-12(26)13(27)16(30-2)31-14/h7-16,20,22-27H,3-5H2,1-2H3,(H,19,21)(H,28,29)/t7-,8+,9+,10+,11+,12-,13+,14?,15+,16?,18-/m0/s1
InChIKey
CBHXTKRCYSSTBF-IMHZDKJXSA-N
Compound name
(2S,4S,5R,6R)-5-acetamido-2-[(2S)-2-[(3S,4R)-3,4-dihydroxy-5-methoxyoxolan-2-yl]-2-hydroxyethyl]sulfanyl-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

501.1516 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.15888 208.6
[M+Na]+ 524.14082 210.0
[M-H]- 500.14432 206.7
[M+NH4]+ 519.18542 210.0
[M+K]+ 540.11476 210.4
[M+H-H2O]+ 484.14886 197.9
[M+HCOO]- 546.14980 212.3
[M+CH3COO]- 560.16545 230.5
[M+Na-2H]- 522.12627 231.6
[M]+ 501.15105 219.9
[M]- 501.15215 219.9
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.