CID 122117

2-n-(4-(1-azitrifluoroethyl)benzoyl)-1,3-bis-(mannos-4-yloxy)-2-propylamine

Structural Information

Molecular Formula
C24H32F3N3O13
SMILES
C1=CC(=CC=C1C(=O)NC(CO[C@H]([C@@H](CO)O)[C@@H]([C@@H](C=O)O)O)CO[C@H]([C@@H](CO)O)[C@@H]([C@@H](C=O)O)O)C2(N=N2)C(F)(F)F
InChI
InChI=1S/C24H32F3N3O13/c25-24(26,27)23(29-30-23)12-3-1-11(2-4-12)22(41)28-13(9-42-20(16(37)7-33)18(39)14(35)5-31)10-43-21(17(38)8-34)19(40)15(36)6-32/h1-6,13-21,33-40H,7-10H2,(H,28,41)/t14-,15-,16-,17-,18-,19-,20-,21-/m1/s1
InChIKey
BNNTXNQYYMQOJE-SHFKJJOWSA-N
Compound name
N-[1,3-bis[[(2R,3R,4R,5S)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy]propan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

45
References

23
Patents

627.1887 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.19598 207.7
[M+Na]+ 650.17792 211.2
[M-H]- 626.18142 207.6
[M+NH4]+ 645.22252 209.3
[M+K]+ 666.15186 199.1
[M+H-H2O]+ 610.18596 186.5
[M+HCOO]- 672.18690 211.6
[M+CH3COO]- 686.20255 251.0
[M+Na-2H]- 648.16337 229.7
[M]+ 627.18815 226.7
[M]- 627.18925 226.7
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