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]+ 438.26390 209.9
[M+Na]+ 460.24584 213.7
[M-H]- 436.24934 217.5
[M+NH4]+ 455.29044 221.4
[M+K]+ 476.21978 210.2
[M+H-H2O]+ 420.25388 200.9
[M+HCOO]- 482.25482 225.4
[M+CH3COO]- 496.27047 229.3
[M+Na-2H]- 458.23129 207.2
[M]+ 437.25607 213.1
[M]- 437.25717 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.