CID 475069

3'-azido-3-n-(6-bromohexyl)-3'-deoxythymidine

Structural Information

Molecular Formula
C16H24BrN5O4
SMILES
CC1=CN(C(=O)N(C1=O)CCCCCCBr)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-]
InChI
InChI=1S/C16H24BrN5O4/c1-11-9-22(14-8-12(19-20-18)13(10-23)26-14)16(25)21(15(11)24)7-5-3-2-4-6-17/h9,12-14,23H,2-8,10H2,1H3/t12-,13+,14+/m0/s1
InChIKey
SZMFBFWPVFGWIS-BFHYXJOUSA-N
Compound name
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-3-(6-bromohexyl)-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

429.10117 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.10845 193.7
[M+Na]+ 452.09039 202.8
[M-H]- 428.09389 202.0
[M+NH4]+ 447.13499 205.2
[M+K]+ 468.06433 186.4
[M+H-H2O]+ 412.09843 193.2
[M+HCOO]- 474.09937 215.0
[M+CH3COO]- 488.11502 223.1
[M+Na-2H]- 450.07584 198.1
[M]+ 429.10062 213.8
[M]- 429.10172 213.8
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.