CID 71301039

1-alpha-h,5-alpha-h-tropane-2-beta-carboxylic acid, 3-beta-hydroxy-, methyl ester, 2-chloro-2,2-diphenylacetate (ester), hydrochloride, monohydrate

Structural Information

Molecular Formula
C24H26ClNO4
SMILES
CN1[C@@H]2CC[C@H]1[C@@H]([C@@H](C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)Cl)C(=O)OC
InChI
InChI=1S/C24H26ClNO4/c1-26-18-13-14-19(26)21(22(27)29-2)20(15-18)30-23(28)24(25,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-21H,13-15H2,1-2H3/t18-,19+,20-,21+/m1/s1
InChIKey
CBJOUDDJDVEZLS-MHTWAQMVSA-N
Compound name
methyl (1S,2S,3R,5R)-3-(2-chloro-2,2-diphenylacetyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.15503 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.16231 199.6
[M+Na]+ 450.14425 211.4
[M+NH4]+ 445.18885 206.7
[M+K]+ 466.11819 206.3
[M-H]- 426.14775 202.7
[M+Na-2H]- 448.12970 204.2
[M]+ 427.15448 202.3
[M]- 427.15558 202.3
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.