CID 53356730

Blood group b type 2

Structural Information

Molecular Formula
C26H45NO20
SMILES
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O
InChI
InChI=1S/C26H45NO20/c1-6-12(32)16(36)18(38)24(41-6)47-22-21(46-25-19(39)17(37)13(33)8(3-28)43-25)14(34)9(4-29)44-26(22)45-20-10(5-30)42-23(40)11(15(20)35)27-7(2)31/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18-,19+,20+,21-,22+,23+,24-,25+,26-/m0/s1
InChIKey
NKJKPKMCVCXPMF-WXJHIGGDSA-N
Compound name
N-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

33
Patents

691.2535 Da
Monoisotopic Mass

-7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.26078 247.2
[M+Na]+ 714.24272 245.1
[M-H]- 690.24622 240.4
[M+NH4]+ 709.28732 246.3
[M+K]+ 730.21666 247.4
[M+H-H2O]+ 674.25076 244.3
[M+HCOO]- 736.25170 247.9
[M+CH3COO]- 750.26735 251.7
[M+Na-2H]- 712.22817 275.7
[M]+ 691.25295 245.2
[M]- 691.25405 245.2
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