CID 452793

2'hexach2imino-5'(4meotrityl)dt

Structural Information

Molecular Formula
C36H41N3O5
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)N6CCCCCC6
InChI
InChI=1S/C36H41N3O5/c1-26-24-39(35(41)37-33(26)40)34-32(38-21-11-3-4-12-22-38)23-31(44-34)25-43-36(27-13-7-5-8-14-27,28-15-9-6-10-16-28)29-17-19-30(42-2)20-18-29/h5-10,13-20,24,31-32,34H,3-4,11-12,21-23,25H2,1-2H3,(H,37,40,41)/t31-,32+,34+/m0/s1
InChIKey
RDFVPLSTFVYKOI-VOTWKOMSSA-N
Compound name
1-[(2R,3R,5S)-3-(azepan-1-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

595.3046 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.31188 249.1
[M+Na]+ 618.29382 249.8
[M-H]- 594.29732 262.0
[M+NH4]+ 613.33842 245.6
[M+K]+ 634.26776 248.8
[M+H-H2O]+ 578.30186 234.6
[M+HCOO]- 640.30280 256.8
[M+CH3COO]- 654.31845 251.7
[M+Na-2H]- 616.27927 243.2
[M]+ 595.30405 242.7
[M]- 595.30515 242.7
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.