CID 451582

Ddc-azt dimer

Structural Information

Molecular Formula
C23H28N8O9
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCC(=O)NC3=NC(=O)N(C=C3)[C@H]4CC[C@H](O4)CO)N=[N+]=[N-]
InChI
InChI=1S/C23H28N8O9/c1-12-9-31(23(37)27-21(12)35)19-8-14(28-29-24)15(40-19)11-38-20(34)5-3-17(33)25-16-6-7-30(22(36)26-16)18-4-2-13(10-32)39-18/h6-7,9,13-15,18-19,32H,2-5,8,10-11H2,1H3,(H,27,35,37)(H,25,26,33,36)/t13-,14-,15+,18+,19+/m0/s1
InChIKey
NMMZGCYKOUGDII-ZWHCBUBPSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

560.19794 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.20522 227.2
[M+Na]+ 583.18716 228.4
[M-H]- 559.19066 237.3
[M+NH4]+ 578.23176 224.1
[M+K]+ 599.16110 222.3
[M+H-H2O]+ 543.19520 219.8
[M+HCOO]- 605.19614 243.9
[M+CH3COO]- 619.21179 250.9
[M+Na-2H]- 581.17261 242.9
[M]+ 560.19739 226.4
[M]- 560.19849 226.4
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.