CID 204855

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

Structural Information

Molecular Formula
C29H37NO3
SMILES
CC1(C2CCC1(C(C2CN3CCCC3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O)C)C
InChI
InChI=1S/C29H37NO3/c1-27(2)24-16-17-28(27,3)25(23(24)20-30-18-10-11-19-30)33-26(31)29(32,21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-9,12-15,23-25,32H,10-11,16-20H2,1-3H3
InChIKey
LYRMHCVLSRCTEP-UHFFFAOYSA-N
Compound name
[1,7,7-trimethyl-3-(pyrrolidin-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

447.27734 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.28462 213.7
[M+Na]+ 470.26656 216.9
[M-H]- 446.27006 222.9
[M+NH4]+ 465.31116 230.7
[M+K]+ 486.24050 211.5
[M+H-H2O]+ 430.27460 206.5
[M+HCOO]- 492.27554 225.8
[M+CH3COO]- 506.29119 221.1
[M+Na-2H]- 468.25201 209.0
[M]+ 447.27679 211.9
[M]- 447.27789 211.9
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.