CID 91858730

Chebi:232045

Structural Information

Molecular Formula
C25H42N2O19
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)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)CO)O)O)O
InChI
InChI=1S/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)15(35)10(34)4-28)46-21-18(38)22(39)42-12(6-30)19(21)44-23-14(27-8(2)32)17(37)16(36)11(5-29)43-23/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19-,20+,21+,22+,23-,25-/m0/s1
InChIKey
KWKKUWAYFCZFPG-WZWAJIPQSA-N
Compound name
(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.23816 Da
Monoisotopic Mass

-7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.24544 241.8
[M+Na]+ 697.22738 238.1
[M-H]- 673.23088 238.3
[M+NH4]+ 692.27198 241.0
[M+K]+ 713.20132 239.0
[M+H-H2O]+ 657.23542 233.2
[M+HCOO]- 719.23636 242.7
[M+CH3COO]- 733.25201 246.6
[M+Na-2H]- 695.21283 271.9
[M]+ 674.23761 245.5
[M]- 674.23871 245.5
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.