CID 22833681

Lex-lactose

Structural Information

Molecular Formula
C32H55NO25
SMILES
C[C@@H]1[C@@H]([C@@H](C([C@H](O1)O[C@H]2C([C@H](O[C@H](C2NC(=O)C)O[C@@H]3[C@H]([C@@H](OC(C3O)CO)OC([C@@H]([C@H](C=O)O)O)C(CO)O)O)CO)O[C@H]4[C@@H](C(C(C(O4)CO)O)O)O)O)O)O
InChI
InChI=1S/C32H55NO25/c1-8-16(42)20(46)22(48)30(51-8)57-27-15(33-9(2)39)29(54-14(7-38)26(27)56-31-23(49)21(47)18(44)12(5-36)52-31)58-28-19(45)13(6-37)53-32(24(28)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+/m1/s1
InChIKey
WMYQZGAEYLPOSX-JOEMMLBASA-N
Compound name
N-[(2S,4R,6R)-2-[(4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)-5-[(2S,3R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

28
References

775
Patents

853.30634 Da
Monoisotopic Mass

-9.9
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