CID 122103

1,2-dimyristoylphosphatidylazidothymidine

Structural Information

Molecular Formula
C41H72N5O11P
SMILES
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C41H72N5O11P/c1-4-6-8-10-12-14-16-18-20-22-24-26-38(47)53-30-34(56-39(48)27-25-23-21-19-17-15-13-11-9-7-5-2)31-54-58(51,52)55-32-36-35(44-45-42)28-37(57-36)46-29-33(3)40(49)43-41(46)50/h29,34-37H,4-28,30-32H2,1-3H3,(H,51,52)(H,43,49,50)/t34-,35+,36-,37-/m1/s1
InChIKey
HBHJTJKGFOGKMG-LADGJGSJSA-N
Compound name
[(2R)-3-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

355
Patents

841.4966 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 842.50388 294.3
[M+Na]+ 864.48582 306.6
[M-H]- 840.48932 299.4
[M+NH4]+ 859.53042 307.7
[M+K]+ 880.45976 301.4
[M+H-H2O]+ 824.49386 282.2
[M+HCOO]- 886.49480 310.5
[M+CH3COO]- 900.51045 302.2
[M+Na-2H]- 862.47127 275.2
[M]+ 841.49605 288.7
[M]- 841.49715 288.7
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

patents stripe