CID 452131

3'-deoxy-3'-pyrrolthymidine

Structural Information

Molecular Formula
C14H17N3O4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N3C=CC=C3
InChI
InChI=1S/C14H17N3O4/c1-9-7-17(14(20)15-13(9)19)12-6-10(11(8-18)21-12)16-4-2-3-5-16/h2-5,7,10-12,18H,6,8H2,1H3,(H,15,19,20)/t10-,11+,12+/m0/s1
InChIKey
SGHAPKYTEJEBPH-QJPTWQEYSA-N
Compound name
1-[(2R,4S,5S)-5-(hydroxymethyl)-4-pyrrol-1-yloxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

291.12192 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.12920 164.3
[M+Na]+ 314.11114 173.7
[M-H]- 290.11464 169.6
[M+NH4]+ 309.15574 176.8
[M+K]+ 330.08508 170.0
[M+H-H2O]+ 274.11918 156.3
[M+HCOO]- 336.12012 181.9
[M+CH3COO]- 350.13577 195.2
[M+Na-2H]- 312.09659 163.3
[M]+ 291.12137 164.4
[M]- 291.12247 164.4
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.