CID 465660

3,3''-azt dimer

Structural Information

Molecular Formula
C22H28N10O8
SMILES
CC1=CN(C(=O)N(C1=O)CCN2C(=O)C(=CN(C2=O)[C@@H]3C[C@H]([C@@H](O3)CO)N=[N+]=[N-])C)[C@H]4C[C@@H]([C@H](O4)CO)N=[N+]=[N-]
InChI
InChI=1S/C22H28N10O8/c1-11-7-31(17-5-13(25-27-23)15(9-33)39-17)21(37)29(19(11)35)3-4-30-20(36)12(2)8-32(22(30)38)18-6-14(26-28-24)16(10-34)40-18/h7-8,13-18,33-34H,3-6,9-10H2,1-2H3/t13-,14+,15+,16-,17+,18-
InChIKey
SAHKALZVWZCOIY-XFZGEKFBSA-N
Compound name
1-[(2S,4R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-3-[2-[3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

560.20917 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.21645 230.3
[M+Na]+ 583.19839 234.1
[M-H]- 559.20189 227.0
[M+NH4]+ 578.24299 233.8
[M+K]+ 599.17233 234.8
[M+H-H2O]+ 543.20643 234.7
[M+HCOO]- 605.20737 235.3
[M+CH3COO]- 619.22302 253.8
[M+Na-2H]- 581.18384 258.8
[M]+ 560.20862 268.1
[M]- 560.20972 268.1
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.