CID 24213659

(2r,3r,4r,5s)-2-(4-(2,2,2-trifluoroacetamido)-1h-benzo[d][1,2,3]triazol-1-yl)tetrahydro-2h-pyran-3,4,5-triyl triacetate

Structural Information

Molecular Formula
C19H19F3N4O8
SMILES
CC(=O)O[C@H]1CO[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)N2C3=CC=CC(=C3N=N2)NC(=O)C(F)(F)F
InChI
InChI=1S/C19H19F3N4O8/c1-8(27)32-13-7-31-17(16(34-10(3)29)15(13)33-9(2)28)26-12-6-4-5-11(14(12)24-25-26)23-18(30)19(20,21)22/h4-6,13,15-17H,7H2,1-3H3,(H,23,30)/t13-,15+,16+,17+/m0/s1
InChIKey
VWRHWEAGFVUFRA-RKTXRCNFSA-N
Compound name
[(3S,4R,5R,6R)-4,5-diacetyloxy-6-[4-[(2,2,2-trifluoroacetyl)amino]benzotriazol-1-yl]oxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.1155 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.12278 204.4
[M+Na]+ 511.10472 210.6
[M-H]- 487.10822 205.6
[M+NH4]+ 506.14932 208.4
[M+K]+ 527.07866 210.8
[M+H-H2O]+ 471.11276 193.3
[M+HCOO]- 533.11370 214.2
[M+CH3COO]- 547.12935 238.1
[M+Na-2H]- 509.09017 202.8
[M]+ 488.11495 207.4
[M]- 488.11605 207.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.