CID 49768615

[(3as,5s,5ar,8ar,8bs)-2,2,7,7-tetramethyl-5,5a,8a,8b-tetrahydro-3ah-di[1,3]dioxolo[[?],[?]]pyran-5-yl]methyl 1-benzyl-5-methyl-triazole-4-carboxylate

Structural Information

Molecular Formula
C23H29N3O7
SMILES
CC1=C(N=NN1CC2=CC=CC=C2)C(=O)OC[C@H]3[C@@H]4[C@H]([C@H]5[C@@H](O3)OC(O5)(C)C)OC(O4)(C)C
InChI
InChI=1S/C23H29N3O7/c1-13-16(24-25-26(13)11-14-9-7-6-8-10-14)20(27)28-12-15-17-18(31-22(2,3)30-17)19-21(29-15)33-23(4,5)32-19/h6-10,15,17-19,21H,11-12H2,1-5H3/t15-,17+,18+,19-,21-/m0/s1
InChIKey
XJEITVRRNOFMJE-SWIWAHFISA-N
Compound name
[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 1-benzyl-5-methyltriazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

459.20056 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.20784 204.0
[M+Na]+ 482.18978 212.1
[M-H]- 458.19328 215.1
[M+NH4]+ 477.23438 212.9
[M+K]+ 498.16372 214.9
[M+H-H2O]+ 442.19782 199.5
[M+HCOO]- 504.19876 212.6
[M+CH3COO]- 518.21441 213.4
[M+Na-2H]- 480.17523 200.7
[M]+ 459.20001 212.5
[M]- 459.20111 212.5
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.