CID 483698

1-(3'-azido-3'-deoxythymidin-5'-yl),5-(tert-butyl) pentanedioate

Structural Information

Molecular Formula
C19H27N5O7
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCCC(=O)OC(C)(C)C)N=[N+]=[N-]
InChI
InChI=1S/C19H27N5O7/c1-11-9-24(18(28)21-17(11)27)14-8-12(22-23-20)13(30-14)10-29-15(25)6-5-7-16(26)31-19(2,3)4/h9,12-14H,5-8,10H2,1-4H3,(H,21,27,28)/t12-,13+,14+/m0/s1
InChIKey
CWRPAAUSEWHBQW-BFHYXJOUSA-N
Compound name
1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 5-O-tert-butyl pentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

437.19104 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.19832 202.4
[M+Na]+ 460.18026 206.4
[M-H]- 436.18376 208.6
[M+NH4]+ 455.22486 208.9
[M+K]+ 476.15420 200.8
[M+H-H2O]+ 420.18830 197.7
[M+HCOO]- 482.18924 222.9
[M+CH3COO]- 496.20489 227.9
[M+Na-2H]- 458.16571 206.1
[M]+ 437.19049 204.9
[M]- 437.19159 204.9
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.