CID 462768

N-methyl-n-(hydroxyethyl)-n-[5'-(2',5'-dideoxy)thymidinyl]amine

Structural Information

Molecular Formula
C13H21N3O5
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CN(C)CCO)O
InChI
InChI=1S/C13H21N3O5/c1-8-6-16(13(20)14-12(8)19)11-5-9(18)10(21-11)7-15(2)3-4-17/h6,9-11,17-18H,3-5,7H2,1-2H3,(H,14,19,20)/t9-,10+,11+/m0/s1
InChIKey
FWYNPYUVXGJIAJ-HBNTYKKESA-N
Compound name
1-[(2R,4S,5R)-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.14813 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.15541 167.5
[M+Na]+ 322.13735 174.9
[M-H]- 298.14085 170.3
[M+NH4]+ 317.18195 179.2
[M+K]+ 338.11129 172.9
[M+H-H2O]+ 282.14539 159.8
[M+HCOO]- 344.14633 184.8
[M+CH3COO]- 358.16198 201.7
[M+Na-2H]- 320.12280 167.4
[M]+ 299.14758 168.5
[M]- 299.14868 168.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.