CID 90659861

Acarbose 7(iv)-phosphate(1-)

Structural Information

Molecular Formula
C25H44NO21P
SMILES
C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)COP(=O)(O)O
InChI
InChI=1S/C25H44NO21P/c1-6-11(26-8-2-7(5-42-48(39,40)41)12(29)15(32)13(8)30)14(31)19(36)24(43-6)46-22-10(4-28)45-25(20(37)17(22)34)47-21-9(3-27)44-23(38)18(35)16(21)33/h2,6,8-38H,3-5H2,1H3,(H2,39,40,41)/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1
InChIKey
VXXDSQWLTKKGLO-UGEKTDRHSA-N
Compound name
[(3S,4S,5S,6R)-3-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4,5,6-trihydroxycyclohexen-1-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

725.21436 Da
Monoisotopic Mass

-12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.22164 245.0
[M+Na]+ 748.20358 244.8
[M-H]- 724.20708 240.5
[M+NH4]+ 743.24818 244.6
[M+K]+ 764.17752 245.7
[M+H-H2O]+ 708.21162 240.2
[M+HCOO]- 770.21256 246.4
[M+CH3COO]- 784.22821 250.2
[M+Na-2H]- 746.18903 271.1
[M]+ 725.21381 238.5
[M]- 725.21491 238.5
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.