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

0
References

145
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

patents stripe