CID 513877

6-heptyl-5-hexyl-3-((2r,4s,5r)-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-3h-furo[2,3-d]pyrimidin-2-one

Structural Information

Molecular Formula
C24H38N2O5
SMILES
CCCCCCCC1=C(C2=CN(C(=O)N=C2O1)[C@H]3C[C@@H]([C@H](O3)CO)O)CCCCCC
InChI
InChI=1S/C24H38N2O5/c1-3-5-7-9-11-13-20-17(12-10-8-6-4-2)18-15-26(24(29)25-23(18)31-20)22-14-19(28)21(16-27)30-22/h15,19,21-22,27-28H,3-14,16H2,1-2H3/t19-,21+,22+/m0/s1
InChIKey
SJXWHKGJNHDYMJ-KSEOMHKRSA-N
Compound name
6-heptyl-5-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

434.27808 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.28536 210.5
[M+Na]+ 457.26730 216.9
[M-H]- 433.27080 214.0
[M+NH4]+ 452.31190 218.8
[M+K]+ 473.24124 213.1
[M+H-H2O]+ 417.27534 202.8
[M+HCOO]- 479.27628 224.6
[M+CH3COO]- 493.29193 227.4
[M+Na-2H]- 455.25275 206.1
[M]+ 434.27753 219.2
[M]- 434.27863 219.2
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

No patent data available for this compound.