CID 53477883

Lnf i

Structural Information

Molecular Formula
C32H55NO25
SMILES
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC2[C@H]([C@H]([C@H](O[C@H]2OC3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)O)NC(=O)C)CO)O)O)O)O)O
InChI
InChI=1S/C32H55NO25/c1-8-16(42)21(47)23(49)30(51-8)58-28-22(48)18(44)12(5-36)54-32(28)56-26-15(33-9(2)39)29(52-13(6-37)19(26)45)57-27-20(46)14(7-38)53-31(24(27)50)55-25(11(41)4-35)17(43)10(40)3-34/h3,8,10-32,35-38,40-50H,4-7H2,1-2H3,(H,33,39)/t8-,10-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20-,21+,22-,23-,24+,25+,26?,27-,28?,29-,30-,31-,32-/m0/s1
InChIKey
DTVXXTISAIGIBA-GZPGEGJMSA-N
Compound name
N-[(2S,3R,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-4-yl]oxy-4-[(2R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

33
References

0
Patents

853.30634 Da
Monoisotopic Mass

-9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.31362 275.4
[M+Na]+ 876.29556 271.0
[M-H]- 852.29906 273.1
[M+NH4]+ 871.34016 274.6
[M+K]+ 892.26950 273.3
[M+H-H2O]+ 836.30360 271.3
[M+HCOO]- 898.30454 275.5
[M+CH3COO]- 912.32019 278.6
[M+Na-2H]- 874.28101 306.0
[M]+ 853.30579 274.7
[M]- 853.30689 274.7
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.