CID 205641

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

Structural Information

Molecular Formula
C30H39NO3
SMILES
CC1(C2CCC1(C(C2CN3CCCCC3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O)C)C
InChI
InChI=1S/C30H39NO3/c1-28(2)25-17-18-29(28,3)26(24(25)21-31-19-11-6-12-20-31)34-27(32)30(33,22-13-7-4-8-14-22)23-15-9-5-10-16-23/h4-5,7-10,13-16,24-26,33H,6,11-12,17-21H2,1-3H3
InChIKey
QSUXKOUPHXKXKJ-UHFFFAOYSA-N
Compound name
[1,7,7-trimethyl-3-(piperidin-1-ylmethyl)-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

461.293 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.30028 218.0
[M+Na]+ 484.28222 219.9
[M-H]- 460.28572 226.0
[M+NH4]+ 479.32682 232.4
[M+K]+ 500.25616 214.2
[M+H-H2O]+ 444.29026 209.0
[M+HCOO]- 506.29120 227.3
[M+CH3COO]- 520.30685 224.0
[M+Na-2H]- 482.26767 214.3
[M]+ 461.29245 214.0
[M]- 461.29355 214.0
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.