CID 452804

2'dodecach2imino-dt

Structural Information

Molecular Formula
C22H37N3O4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2[C@@H](C[C@H](O2)CO)N3CCCCCCCCCCCC3
InChI
InChI=1S/C22H37N3O4/c1-17-15-25(22(28)23-20(17)27)21-19(14-18(16-26)29-21)24-12-10-8-6-4-2-3-5-7-9-11-13-24/h15,18-19,21,26H,2-14,16H2,1H3,(H,23,27,28)/t18-,19+,21+/m0/s1
InChIKey
RTFPWHQZYDVPDE-QKNQBKEWSA-N
Compound name
1-[(2R,3R,5S)-3-(azacyclotridec-1-yl)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.2784 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.28568 196.4
[M+Na]+ 430.26762 198.1
[M-H]- 406.27112 197.1
[M+NH4]+ 425.31222 198.7
[M+K]+ 446.24156 194.6
[M+H-H2O]+ 390.27566 189.5
[M+HCOO]- 452.27660 202.9
[M+CH3COO]- 466.29225 211.7
[M+Na-2H]- 428.25307 189.6
[M]+ 407.27785 184.6
[M]- 407.27895 184.6
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.