CID 205030

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

Structural Information

Molecular Formula
C27H35NO3
SMILES
CC1(C2CCC1(C(C2CN(C)C)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)C)C
InChI
InChI=1S/C27H35NO3/c1-25(2)22-16-17-26(25,3)23(21(22)18-28(4)5)31-24(29)27(30,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,21-23,30H,16-18H2,1-5H3
InChIKey
GCQDLVMSTKLUPM-UHFFFAOYSA-N
Compound name
[3-[(dimethylamino)methyl]-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

421.2617 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.26898 206.4
[M+Na]+ 444.25092 210.6
[M-H]- 420.25442 215.1
[M+NH4]+ 439.29552 225.0
[M+K]+ 460.22486 206.8
[M+H-H2O]+ 404.25896 200.1
[M+HCOO]- 466.25990 222.6
[M+CH3COO]- 480.27555 230.4
[M+Na-2H]- 442.23637 205.7
[M]+ 421.26115 208.4
[M]- 421.26225 208.4
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.