CID 49768616

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

Structural Information

Molecular Formula
C24H31N3O7
SMILES
CC1=C(N=NN1CC2=CC=CC=C2)C(=O)OC[C@H]3[C@@H]4[C@H](O[C@@H]3C5COC(O5)(C)C)OC(O4)(C)C
InChI
InChI=1S/C24H31N3O7/c1-14-18(25-26-27(14)11-15-9-7-6-8-10-15)21(28)29-12-16-19(17-13-30-23(2,3)32-17)31-22-20(16)33-24(4,5)34-22/h6-10,16-17,19-20,22H,11-13H2,1-5H3/t16-,17?,19+,20-,22-/m1/s1
InChIKey
WISMWMGFZYPNCM-OOUTWJSPSA-N
Compound name
[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl 1-benzyl-5-methyltriazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

473.2162 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.22348 203.0
[M+Na]+ 496.20542 210.1
[M-H]- 472.20892 216.9
[M+NH4]+ 491.25002 212.0
[M+K]+ 512.17936 213.5
[M+H-H2O]+ 456.21346 200.7
[M+HCOO]- 518.21440 214.0
[M+CH3COO]- 532.23005 212.8
[M+Na-2H]- 494.19087 196.8
[M]+ 473.21565 211.6
[M]- 473.21675 211.6
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.