CID 53477862

Alpha-trisaccharide

Structural Information

Molecular Formula
C20H37NO14
SMILES
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@](C)([C@H]([C@@H](CO)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)O)O)O
InChI
InChI=1S/C20H37NO14/c1-7-12(26)15(29)16(30)19(33-7)32-6-20(3,17(31)9(25)4-22)35-18-11(21-8(2)24)14(28)13(27)10(5-23)34-18/h7,9-19,22-23,25-31H,4-6H2,1-3H3,(H,21,24)/t7-,9+,10+,11+,12+,13-,14+,15+,16-,17-,18+,19+,20+/m0/s1
InChIKey
PWFTYELYTFERRB-VPTTUCOCSA-N
Compound name
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R)-3,4,5-trihydroxy-2-methyl-1-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentan-2-yl]oxyoxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

515.2214 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.22868 214.9
[M+Na]+ 538.21062 214.5
[M-H]- 514.21412 209.6
[M+NH4]+ 533.25522 214.5
[M+K]+ 554.18456 212.8
[M+H-H2O]+ 498.21866 204.2
[M+HCOO]- 560.21960 216.8
[M+CH3COO]- 574.23525 238.1
[M+Na-2H]- 536.19607 240.1
[M]+ 515.22085 217.6
[M]- 515.22195 217.6
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