CID 49768618

[(3ar,5r,6s,6ar)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 1-benzyl-5-methyl-triazole-4-carboxylate

Structural Information

Molecular Formula
C25H27N3O6
SMILES
CC1=C(N=NN1CC2=CC=CC=C2)C(=O)OC[C@@H]3[C@@H]([C@@H]4[C@H](O3)OC(O4)(C)C)OC5=CC=CC=C5
InChI
InChI=1S/C25H27N3O6/c1-16-20(26-27-28(16)14-17-10-6-4-7-11-17)23(29)30-15-19-21(31-18-12-8-5-9-13-18)22-24(32-19)34-25(2,3)33-22/h4-13,19,21-22,24H,14-15H2,1-3H3/t19-,21+,22-,24-/m1/s1
InChIKey
CFEHLJUCQIVJAF-NQRVTCLYSA-N
Compound name
[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 1-benzyl-5-methyltriazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

465.18997 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.19725 205.9
[M+Na]+ 488.17919 212.8
[M-H]- 464.18269 218.7
[M+NH4]+ 483.22379 213.8
[M+K]+ 504.15313 213.1
[M+H-H2O]+ 448.18723 198.3
[M+HCOO]- 510.18817 220.4
[M+CH3COO]- 524.20382 215.3
[M+Na-2H]- 486.16464 201.7
[M]+ 465.18942 213.2
[M]- 465.19052 213.2
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.