CID 3053130

Brn 1406776

Structural Information

Molecular Formula
C22H26N2O4
SMILES
CCC(=O)OC1(CCN(C1C)CCC2=CC=C(C=C2)[N+](=O)[O-])C3=CC=CC=C3
InChI
InChI=1S/C22H26N2O4/c1-3-21(25)28-22(19-7-5-4-6-8-19)14-16-23(17(22)2)15-13-18-9-11-20(12-10-18)24(26)27/h4-12,17H,3,13-16H2,1-2H3
InChIKey
CMISDVAKYMECGW-UHFFFAOYSA-N
Compound name
[2-methyl-1-[2-(4-nitrophenyl)ethyl]-3-phenylpyrrolidin-3-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.18927 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.196546 194.1
[M+Na]+ 405.178488 197.7
[M-H]- 381.181994 201.9
[M+NH4]+ 400.223093 206.6
[M+K]+ 421.152428 189.7
[M+H-H2O]+ 365.186530 189.1
[M+HCOO]- 427.187471 214.1
[M+CH3COO]- 441.203121 212.7
[M+Na-2H]- 403.163936 195.4
[M]+ 382.18872142 193.1
[M]- 382.18981858 193.1
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.