CID 452794

2'octach2imino-5'(4meotrityl)dt

Structural Information

Molecular Formula
C38H45N3O5
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)N6CCCCCCCC6
InChI
InChI=1S/C38H45N3O5/c1-28-26-41(37(43)39-35(28)42)36-34(40-23-13-5-3-4-6-14-24-40)25-33(46-36)27-45-38(29-15-9-7-10-16-29,30-17-11-8-12-18-30)31-19-21-32(44-2)22-20-31/h7-12,15-22,26,33-34,36H,3-6,13-14,23-25,27H2,1-2H3,(H,39,42,43)/t33-,34+,36+/m0/s1
InChIKey
YWMXEYGATBVZFA-GABYNLOESA-N
Compound name
1-[(2R,3R,5S)-3-(azonan-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

623.33594 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.34322 229.0
[M+Na]+ 646.32516 222.1
[M-H]- 622.32866 225.2
[M+NH4]+ 641.36976 225.3
[M+K]+ 662.29910 223.1
[M+H-H2O]+ 606.33320 216.6
[M+HCOO]- 668.33414 225.3
[M+CH3COO]- 682.34979 225.2
[M+Na-2H]- 644.31061 224.6
[M]+ 623.33539 225.1
[M]- 623.33649 225.1
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.