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

1
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

patents stripe