CID 15958383

Chembl382119

Structural Information

Molecular Formula
C23H26N2O5
SMILES
COC1=C(C=C(C=C1)[C@H]2CC(=O)N(C2)CC3=CC(=CC=C3)[N+](=O)[O-])OC4CCCC4
InChI
InChI=1S/C23H26N2O5/c1-29-21-10-9-17(12-22(21)30-20-7-2-3-8-20)18-13-23(26)24(15-18)14-16-5-4-6-19(11-16)25(27)28/h4-6,9-12,18,20H,2-3,7-8,13-15H2,1H3/t18-/m0/s1
InChIKey
PCNSLPRGHDFEDZ-SFHVURJKSA-N
Compound name
(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

24
Patents

410.18417 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.19145 199.7
[M+Na]+ 433.17339 202.1
[M-H]- 409.17689 210.8
[M+NH4]+ 428.21799 210.4
[M+K]+ 449.14733 194.1
[M+H-H2O]+ 393.18143 194.4
[M+HCOO]- 455.18237 219.4
[M+CH3COO]- 469.19802 217.5
[M+Na-2H]- 431.15884 197.3
[M]+ 410.18362 196.8
[M]- 410.18472 196.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe