CID 452343

2'-pyrrolidino-5'-(4-meoph3)ddu

Structural Information

Molecular Formula
C33H35N3O5
SMILES
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC[C@@H]4C[C@H]([C@@H](O4)N5C=CC(=O)NC5=O)N6CCCC6
InChI
InChI=1S/C33H35N3O5/c1-39-27-16-14-26(15-17-27)33(24-10-4-2-5-11-24,25-12-6-3-7-13-25)40-23-28-22-29(35-19-8-9-20-35)31(41-28)36-21-18-30(37)34-32(36)38/h2-7,10-18,21,28-29,31H,8-9,19-20,22-23H2,1H3,(H,34,37,38)/t28-,29+,31+/m0/s1
InChIKey
BRBBABUHWOGPNS-ILJQZKEFSA-N
Compound name
1-[(2R,3R,5S)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-pyrrolidin-1-yloxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

553.2577 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.26498 229.2
[M+Na]+ 576.24692 231.3
[M-H]- 552.25042 242.6
[M+NH4]+ 571.29152 228.9
[M+K]+ 592.22086 226.1
[M+H-H2O]+ 536.25496 216.0
[M+HCOO]- 598.25590 240.3
[M+CH3COO]- 612.27155 234.1
[M+Na-2H]- 574.23237 224.1
[M]+ 553.25715 226.7
[M]- 553.25825 226.7
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.