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

1
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

patents stripe