CID 452796

2'trimehexach2imino-5'(4meotrityl)dt

Structural Information

Molecular Formula
C39H47N3O5
SMILES
CC1CCN(CC(C1)(C)C)[C@@H]2C[C@H](O[C@H]2N3C=C(C(=O)NC3=O)C)COC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=C(C=C6)OC
InChI
InChI=1S/C39H47N3O5/c1-27-20-21-41(26-38(3,4)23-27)34-22-33(47-36(34)42-24-28(2)35(43)40-37(42)44)25-46-39(29-12-8-6-9-13-29,30-14-10-7-11-15-30)31-16-18-32(45-5)19-17-31/h6-19,24,27,33-34,36H,20-23,25-26H2,1-5H3,(H,40,43,44)/t27?,33-,34+,36+/m0/s1
InChIKey
NWOKYWFQXYMJLW-ZCHFCSNTSA-N
Compound name
1-[(2R,3R,5S)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-(3,3,5-trimethylazepan-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

637.35156 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.35884 262.4
[M+Na]+ 660.34078 264.5
[M-H]- 636.34428 275.8
[M+NH4]+ 655.38538 259.6
[M+K]+ 676.31472 263.5
[M+H-H2O]+ 620.34882 247.3
[M+HCOO]- 682.34976 269.0
[M+CH3COO]- 696.36541 264.8
[M+Na-2H]- 658.32623 254.9
[M]+ 637.35101 258.0
[M]- 637.35211 258.0
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.