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 203.3
[M+Na]+ 450.14425 207.5
[M-H]- 426.14775 209.9
[M+NH4]+ 445.18885 215.2
[M+K]+ 466.11819 202.5
[M+H-H2O]+ 410.15229 194.8
[M+HCOO]- 472.15323 211.6
[M+CH3COO]- 486.16888 224.9
[M+Na-2H]- 448.12970 202.1
[M]+ 427.15448 205.3
[M]- 427.15558 205.3
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.