CID 452795

2'dodecach2imino-5'(4meotrityl)dt

Structural Information

Molecular Formula
C42H53N3O5
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)N6CCCCCCCCCCCC6
InChI
InChI=1S/C42H53N3O5/c1-32-30-45(41(47)43-39(32)46)40-38(44-27-17-9-7-5-3-4-6-8-10-18-28-44)29-37(50-40)31-49-42(33-19-13-11-14-20-33,34-21-15-12-16-22-34)35-23-25-36(48-2)26-24-35/h11-16,19-26,30,37-38,40H,3-10,17-18,27-29,31H2,1-2H3,(H,43,46,47)/t37-,38+,40+/m0/s1
InChIKey
JHUMVKDUSIZVSO-PQTOBSADSA-N
Compound name
1-[(2R,3R,5S)-3-(azacyclotridec-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

679.3985 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.40578 252.3
[M+Na]+ 702.38772 248.9
[M-H]- 678.39122 261.1
[M+NH4]+ 697.43232 241.6
[M+K]+ 718.36166 244.3
[M+H-H2O]+ 662.39576 239.9
[M+HCOO]- 724.39670 254.7
[M+CH3COO]- 738.41235 251.5
[M+Na-2H]- 700.37317 243.4
[M]+ 679.39795 240.9
[M]- 679.39905 240.9
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.