CID 5278153

Chembl349349

Structural Information

Molecular Formula
C14H20F2N4O7
SMILES
CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@H]2[C@@H]([C@@H](C(CO2)(F)F)O)O)C(=O)O)N=C(N)N
InChI
InChI=1S/C14H20F2N4O7/c1-4(21)19-7-5(20-13(17)18)2-6(12(24)25)27-9(7)10-8(22)11(23)14(15,16)3-26-10/h2,5,7-11,22-23H,3H2,1H3,(H,19,21)(H,24,25)(H4,17,18,20)/t5-,7+,8-,9+,10+,11-/m0/s1
InChIKey
VUWUYWGESTWAOR-GIQBWAFKSA-N
Compound name
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R,3R,4S)-5,5-difluoro-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.13 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.13728 190.7
[M+Na]+ 417.11922 194.0
[M-H]- 393.12272 192.1
[M+NH4]+ 412.16382 197.8
[M+K]+ 433.09316 195.1
[M+H-H2O]+ 377.12726 181.9
[M+HCOO]- 439.12820 202.1
[M+CH3COO]- 453.14385 229.3
[M+Na-2H]- 415.10467 187.3
[M]+ 394.12945 182.4
[M]- 394.13055 182.4
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.