CID 471082

[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl 12-iodododecanoate

Structural Information

Molecular Formula
C22H34IN5O5
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCCCCCCCCCCI)N=[N+]=[N-]
InChI
InChI=1S/C22H34IN5O5/c1-16-14-28(22(31)25-21(16)30)19-13-17(26-27-24)18(33-19)15-32-20(29)11-9-7-5-3-2-4-6-8-10-12-23/h14,17-19H,2-13,15H2,1H3,(H,25,30,31)/t17-,18+,19+/m0/s1
InChIKey
IXCDCIVICNIQDD-IPMKNSEASA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 12-iodododecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

575.16046 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.16774 234.6
[M+Na]+ 598.14968 230.3
[M-H]- 574.15318 232.4
[M+NH4]+ 593.19428 235.6
[M+K]+ 614.12362 227.6
[M+H-H2O]+ 558.15772 224.1
[M+HCOO]- 620.15866 250.3
[M+CH3COO]- 634.17431 241.5
[M+Na-2H]- 596.13513 222.4
[M]+ 575.15991 234.4
[M]- 575.16101 234.4
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.