CID 452788

2'pyrrol-5'(4meotrityl)dt

Structural Information

Molecular Formula
C34H37N3O5
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2[C@@H](C[C@H](O2)COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=C(C=C5)OC)N6CCCC6
InChI
InChI=1S/C34H37N3O5/c1-24-22-37(33(39)35-31(24)38)32-30(36-19-9-10-20-36)21-29(42-32)23-41-34(25-11-5-3-6-12-25,26-13-7-4-8-14-26)27-15-17-28(40-2)18-16-27/h3-8,11-18,22,29-30,32H,9-10,19-21,23H2,1-2H3,(H,35,38,39)/t29-,30+,32+/m0/s1
InChIKey
VGMOXPSTUZWPFX-XAGDYJCDSA-N
Compound name
1-[(2R,3R,5S)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-pyrrolidin-1-yloxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.2733 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.28058 234.5
[M+Na]+ 590.26252 237.0
[M-H]- 566.26602 248.2
[M+NH4]+ 585.30712 233.9
[M+K]+ 606.23646 231.7
[M+H-H2O]+ 550.27056 221.4
[M+HCOO]- 612.27150 245.3
[M+CH3COO]- 626.28715 239.3
[M+Na-2H]- 588.24797 228.3
[M]+ 567.27275 232.8
[M]- 567.27385 232.8
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.