CID 475068

3'-azido-3-n-(5-bromopentyl)-3'-deoxythymidine

Structural Information

Molecular Formula
C15H22BrN5O4
SMILES
CC1=CN(C(=O)N(C1=O)CCCCCBr)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-]
InChI
InChI=1S/C15H22BrN5O4/c1-10-8-21(13-7-11(18-19-17)12(9-22)25-13)15(24)20(14(10)23)6-4-2-3-5-16/h8,11-13,22H,2-7,9H2,1H3/t11-,12+,13+/m0/s1
InChIKey
SFDWIXVJVPNTJQ-YNEHKIRRSA-N
Compound name
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-3-(5-bromopentyl)-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

415.0855 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.09278 189.2
[M+Na]+ 438.07472 198.7
[M-H]- 414.07822 197.7
[M+NH4]+ 433.11932 201.2
[M+K]+ 454.04866 182.5
[M+H-H2O]+ 398.08276 188.9
[M+HCOO]- 460.08370 210.8
[M+CH3COO]- 474.09935 220.3
[M+Na-2H]- 436.06017 194.1
[M]+ 415.08495 208.9
[M]- 415.08605 209.0
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.