CID 471488

[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl 5-oxo-5-(1,4,8,11-tetrazacyclotetradec-1-yl)pentanoate

Structural Information

Molecular Formula
C25H41N9O6
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCCC(=O)N3CCCNCCNCCCNCC3)N=[N+]=[N-]
InChI
InChI=1S/C25H41N9O6/c1-18-16-34(25(38)30-24(18)37)22-15-19(31-32-26)20(40-22)17-39-23(36)6-2-5-21(35)33-13-4-9-28-11-10-27-7-3-8-29-12-14-33/h16,19-20,22,27-29H,2-15,17H2,1H3,(H,30,37,38)/t19-,20+,22+/m0/s1
InChIKey
CKYCPSLGLMTWTD-TUNNFDKTSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 5-oxo-5-(1,4,8,11-tetrazacyclotetradec-1-yl)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

563.318 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.32528 223.4
[M+Na]+ 586.30722 219.4
[M-H]- 562.31072 221.2
[M+NH4]+ 581.35182 213.4
[M+K]+ 602.28116 210.5
[M+H-H2O]+ 546.31526 217.8
[M+HCOO]- 608.31620 227.3
[M+CH3COO]- 622.33185 236.6
[M+Na-2H]- 584.29267 221.3
[M]+ 563.31745 207.0
[M]- 563.31855 207.0
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.