CID 24900259

(r)-1-(2-(4'-(3-methoxypropylsulfonyl)biphenyl-4-yl)ethyl)-2-methylpyrrolidine

Structural Information

Molecular Formula
C23H31NO3S
SMILES
C[C@@H]1CCCN1CCC2=CC=C(C=C2)C3=CC=C(C=C3)S(=O)(=O)CCCOC
InChI
InChI=1S/C23H31NO3S/c1-19-5-3-15-24(19)16-14-20-6-8-21(9-7-20)22-10-12-23(13-11-22)28(25,26)18-4-17-27-2/h6-13,19H,3-5,14-18H2,1-2H3/t19-/m1/s1
InChIKey
ADRZQEOBUFIYAZ-LJQANCHMSA-N
Compound name
(2R)-1-[2-[4-[4-(3-methoxypropylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

20
Patents

401.20245 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.20973 199.4
[M+Na]+ 424.19167 205.0
[M-H]- 400.19517 207.2
[M+NH4]+ 419.23627 211.3
[M+K]+ 440.16561 199.3
[M+H-H2O]+ 384.19971 190.6
[M+HCOO]- 446.20065 213.3
[M+CH3COO]- 460.21630 219.9
[M+Na-2H]- 422.17712 196.9
[M]+ 401.20190 203.4
[M]- 401.20300 203.4
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