CID 217417

38906-57-9

Structural Information

Molecular Formula
C27H35NO4
SMILES
CC(=O)OC1=CC=C(C=C1)CCN2CCC(C2)(CC(C)(C)C)C3=CC(=CC=C3)OC(=O)C
InChI
InChI=1S/C27H35NO4/c1-20(29)31-24-11-9-22(10-12-24)13-15-28-16-14-27(19-28,18-26(3,4)5)23-7-6-8-25(17-23)32-21(2)30/h6-12,17H,13-16,18-19H2,1-5H3
InChIKey
CTZPDWOJQSIKRZ-UHFFFAOYSA-N
Compound name
[4-[2-[3-(3-acetyloxyphenyl)-3-(2,2-dimethylpropyl)pyrrolidin-1-yl]ethyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.25662 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.263896 209.9
[M+Na]+ 460.245838 213.7
[M-H]- 436.249344 217.5
[M+NH4]+ 455.290443 221.4
[M+K]+ 476.219778 210.2
[M+H-H2O]+ 420.253880 200.9
[M+HCOO]- 482.254821 225.4
[M+CH3COO]- 496.270471 229.3
[M+Na-2H]- 458.231286 207.2
[M]+ 437.25607142 213.1
[M]- 437.25716858 213.1
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.