CID 204909

Benzilato di 3-dietilaminometil-2-bornanolo cloridrato [italian]

Structural Information

Molecular Formula
C29H39NO3
SMILES
CCN(CC)CC1C2CCC(C1OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)(C2(C)C)C
InChI
InChI=1S/C29H39NO3/c1-6-30(7-2)20-23-24-18-19-28(5,27(24,3)4)25(23)33-26(31)29(32,21-14-10-8-11-15-21)22-16-12-9-13-17-22/h8-17,23-25,32H,6-7,18-20H2,1-5H3
InChIKey
QZSIQOJVSZSBHE-UHFFFAOYSA-N
Compound name
[3-(diethylaminomethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.293 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.30028 215.2
[M+Na]+ 472.28222 218.5
[M-H]- 448.28572 223.5
[M+NH4]+ 467.32682 232.6
[M+K]+ 488.25616 214.3
[M+H-H2O]+ 432.29026 208.5
[M+HCOO]- 494.29120 230.6
[M+CH3COO]- 508.30685 236.1
[M+Na-2H]- 470.26767 213.5
[M]+ 449.29245 217.8
[M]- 449.29355 217.8
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.