CID 25198246

Chembl473566

Structural Information

Molecular Formula
C23H29N3O7
SMILES
CC1=C(N=NN1CC2=CC=CC=C2)C(=O)OC[C@]34[C@H]([C@H]5[C@@H](CO3)OC(O5)(C)C)OC(O4)(C)C
InChI
InChI=1S/C23H29N3O7/c1-14-17(24-25-26(14)11-15-9-7-6-8-10-15)20(27)28-13-23-19(32-22(4,5)33-23)18-16(12-29-23)30-21(2,3)31-18/h6-10,16,18-19H,11-13H2,1-5H3/t16-,18-,19+,23+/m1/s1
InChIKey
QKEMKDXIEKEHBI-NZQNYPKQSA-N
Compound name
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 1-benzyl-5-methyltriazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

459.20056 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.20784 199.6
[M+Na]+ 482.18978 208.0
[M-H]- 458.19328 210.6
[M+NH4]+ 477.23438 210.2
[M+K]+ 498.16372 211.2
[M+H-H2O]+ 442.19782 194.9
[M+HCOO]- 504.19876 208.4
[M+CH3COO]- 518.21441 209.3
[M+Na-2H]- 480.17523 198.5
[M]+ 459.20001 208.3
[M]- 459.20111 208.3
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.