CID 475070

3'-azido-3-n-(3-bromooctyl)-3'-deoxythymidine

Structural Information

Molecular Formula
C18H28BrN5O4
SMILES
CC1=CN(C(=O)N(C1=O)CCCCCCCCBr)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-]
InChI
InChI=1S/C18H28BrN5O4/c1-13-11-24(16-10-14(21-22-20)15(12-25)28-16)18(27)23(17(13)26)9-7-5-3-2-4-6-8-19/h11,14-16,25H,2-10,12H2,1H3/t14-,15+,16+/m0/s1
InChIKey
RPUYPIQWWGGRRM-ARFHVFGLSA-N
Compound name
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-3-(8-bromooctyl)-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

457.13248 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.13976 202.7
[M+Na]+ 480.12170 210.9
[M-H]- 456.12520 210.6
[M+NH4]+ 475.16630 213.0
[M+K]+ 496.09564 194.1
[M+H-H2O]+ 440.12974 201.8
[M+HCOO]- 502.13068 223.3
[M+CH3COO]- 516.14633 228.7
[M+Na-2H]- 478.10715 206.1
[M]+ 457.13193 223.3
[M]- 457.13303 223.3
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.