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]+ 383.19655 194.1
[M+Na]+ 405.17849 197.7
[M-H]- 381.18199 201.9
[M+NH4]+ 400.22309 206.6
[M+K]+ 421.15243 189.7
[M+H-H2O]+ 365.18653 189.1
[M+HCOO]- 427.18747 214.1
[M+CH3COO]- 441.20312 212.7
[M+Na-2H]- 403.16394 195.4
[M]+ 382.18872 193.1
[M]- 382.18982 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.