CID 3009930

(2s,4s,5r,6r)-5-acetamido-2-[[(2s,3r,4r,5r)-3-acetoxy-4,5-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
C22H35NO15S
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)O)O)OC(=O)C)O
InChI
InChI=1S/C22H35NO15S/c1-8(24)23-14-11(27)5-22(21(32)33,38-19(14)15(29)12(28)6-35-9(2)25)39-7-13-18(36-10(3)26)16(30)17(31)20(34-4)37-13/h11-20,27-31H,5-7H2,1-4H3,(H,23,24)(H,32,33)/t11-,12+,13+,14+,15+,16+,17+,18-,19+,20?,22-/m0/s1
InChIKey
UQPTVOCYMPTWHS-GBSKZOBXSA-N
Compound name
(2S,4S,5R,6R)-5-acetamido-2-[[(2S,3R,4R,5R)-3-acetyloxy-4,5-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

585.1727 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.17998 220.5
[M+Na]+ 608.16192 220.8
[M-H]- 584.16542 218.9
[M+NH4]+ 603.20652 221.5
[M+K]+ 624.13586 215.1
[M+H-H2O]+ 568.16996 209.9
[M+HCOO]- 630.17090 223.6
[M+CH3COO]- 644.18655 251.5
[M+Na-2H]- 606.14737 248.0
[M]+ 585.17215 233.4
[M]- 585.17325 233.4
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.