CID 98007

Thymidine, 3',5'-diacetate

Structural Information

Molecular Formula
C14H18N2O7
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)C)OC(=O)C
InChI
InChI=1S/C14H18N2O7/c1-7-5-16(14(20)15-13(7)19)12-4-10(22-9(3)18)11(23-12)6-21-8(2)17/h5,10-12H,4,6H2,1-3H3,(H,15,19,20)
InChIKey
RGVBNBFNSBMXID-UHFFFAOYSA-N
Compound name
[3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

48
Patents

326.1114 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.118676 168.5
[M+Na]+ 349.100618 176.9
[M-H]- 325.104124 172.8
[M+NH4]+ 344.145223 179.8
[M+K]+ 365.074558 176.2
[M+H-H2O]+ 309.108660 161.0
[M+HCOO]- 371.109601 185.8
[M+CH3COO]- 385.125251 204.5
[M+Na-2H]- 347.086066 167.2
[M]+ 326.11085142 173.2
[M]- 326.11194858 173.2
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

patents stripe