CID 453117

133697-49-1

Structural Information

Molecular Formula
C23H31N3O5
SMILES
CCCCCOCC1=CN(C(=O)N=C1N)[C@H]2CC[C@H](O2)COC(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C23H31N3O5/c1-3-4-5-12-29-14-18-13-26(23(28)25-21(18)24)20-11-10-19(31-20)15-30-22(27)17-8-6-16(2)7-9-17/h6-9,13,19-20H,3-5,10-12,14-15H2,1-2H3,(H2,24,25,28)/t19-,20+/m0/s1
InChIKey
QMRJOTHMVIYLMT-VQTJNVASSA-N
Compound name
[(2S,5R)-5-[4-amino-2-oxo-5-(pentoxymethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.22638 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.23366 205.7
[M+Na]+ 452.21560 210.6
[M-H]- 428.21910 212.7
[M+NH4]+ 447.26020 212.4
[M+K]+ 468.18954 207.5
[M+H-H2O]+ 412.22364 194.8
[M+HCOO]- 474.22458 223.2
[M+CH3COO]- 488.24023 230.5
[M+Na-2H]- 450.20105 202.4
[M]+ 429.22583 210.0
[M]- 429.22693 210.0
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.