CID 492636

(1-{(2s,3r,4r,5s)-1-[2-((2s,4s,5r,6s)-5-acetylamino-4-hydroxy-2-hydroxymethyl-6-methoxy-tetrahydro-pyran-3-ylamino)-ethyl]-3,4-dihydroxy-5-hydroxymethyl-pyrrolidin-2-yl}-1,1-difluoro-methyl)-phosphonic acid diethyl ester

Structural Information

Molecular Formula
C21H40F2N3O11P
SMILES
CCOP(=O)(C([C@@H]1[C@H]([C@@H]([C@@H](N1CCNC2[C@H](O[C@@H]([C@@H]([C@H]2O)NC(=O)C)OC)CO)CO)O)O)(F)F)OCC
InChI
InChI=1S/C21H40F2N3O11P/c1-5-35-38(33,36-6-2)21(22,23)19-18(32)16(30)12(9-27)26(19)8-7-24-14-13(10-28)37-20(34-4)15(17(14)31)25-11(3)29/h12-20,24,27-28,30-32H,5-10H2,1-4H3,(H,25,29)/t12-,13+,14?,15+,16+,17-,18-,19-,20-/m0/s1
InChIKey
YMCLMTBLTRJHAE-UVPGQMCRSA-N
Compound name
N-[(2S,3R,4S,6S)-5-[2-[(2S,3R,4R,5S)-2-[diethoxyphosphoryl(difluoro)methyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]ethylamino]-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

579.2369 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.24418 229.6
[M+Na]+ 602.22612 232.3
[M-H]- 578.22962 225.2
[M+NH4]+ 597.27072 221.8
[M+K]+ 618.20006 229.1
[M+H-H2O]+ 562.23416 217.2
[M+HCOO]- 624.23510 240.3
[M+CH3COO]- 638.25075 255.2
[M+Na-2H]- 600.21157 245.6
[M]+ 579.23635 228.2
[M]- 579.23745 228.2
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

No patent data available for this compound.