CID 3009925

(2s,4s,5r,6r)-2-[(2s)-2-[(3as,6s,6ar)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxy-ethyl]sulfanyl-5-acetamido-4-hydroxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid

Structural Information

Molecular Formula
C20H33NO13S
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]3[C@@H](O2)OC(O3)(C)C)O)O)O
InChI
InChI=1S/C20H33NO13S/c1-7(23)21-11-8(24)4-20(18(29)30,33-15(11)12(27)9(25)5-22)35-6-10(26)14-13(28)16-17(31-14)34-19(2,3)32-16/h8-17,22,24-28H,4-6H2,1-3H3,(H,21,23)(H,29,30)/t8-,9+,10+,11+,12+,13-,14?,15+,16+,17-,20-/m0/s1
InChIKey
BPMAMVDGUVHAGG-YNWKBCCPSA-N
Compound name
(2S,4S,5R,6R)-2-[(2S)-2-[(3aS,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]sulfanyl-5-acetamido-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

527.16724 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.17452 212.8
[M+Na]+ 550.15646 213.0
[M-H]- 526.15996 212.2
[M+NH4]+ 545.20106 214.7
[M+K]+ 566.13040 219.1
[M+H-H2O]+ 510.16450 206.5
[M+HCOO]- 572.16544 216.8
[M+CH3COO]- 586.18109 237.4
[M+Na-2H]- 548.14191 233.9
[M]+ 527.16669 224.3
[M]- 527.16779 224.3
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.