CID 9842576

Pde4 inhibitor intermediate 1

Structural Information

Molecular Formula
C21H29NO5
SMILES
CC(=O)[C@@]1(CN(C[C@H]1C2=CC(=C(C=C2)OC)OC3CCCC3)C(=O)OC)C
InChI
InChI=1S/C21H29NO5/c1-14(23)21(2)13-22(20(24)26-4)12-17(21)15-9-10-18(25-3)19(11-15)27-16-7-5-6-8-16/h9-11,16-17H,5-8,12-13H2,1-4H3/t17-,21-/m0/s1
InChIKey
YTFBNFMILWHYAP-UWJYYQICSA-N
Compound name
methyl (3S,4S)-3-acetyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

53
Patents

375.20456 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.21184 189.4
[M+Na]+ 398.19378 194.0
[M-H]- 374.19728 197.6
[M+NH4]+ 393.23838 205.3
[M+K]+ 414.16772 192.2
[M+H-H2O]+ 358.20182 182.4
[M+HCOO]- 420.20276 206.7
[M+CH3COO]- 434.21841 216.1
[M+Na-2H]- 396.17923 184.0
[M]+ 375.20401 191.1
[M]- 375.20511 191.1
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