CID 395190

Nsc699493

Structural Information

Molecular Formula
C54H92FN6O11P
SMILES
CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C=C1F)C2CC(C(O2)COP(=O)(O)OCC3CCC(O3)N4C=CC(=NC4=O)NC(=O)CCCCCCCCCCCCCCC)OC(=O)C
InChI
InChI=1S/C54H92FN6O11P/c1-4-6-8-10-12-14-16-18-19-20-22-24-26-28-30-32-37-56-52-45(55)40-61(54(65)59-52)51-39-46(70-43(3)62)47(72-51)42-69-73(66,67)68-41-44-34-35-50(71-44)60-38-36-48(58-53(60)64)57-49(63)33-31-29-27-25-23-21-17-15-13-11-9-7-5-2/h36,38,40,44,46-47,50-51H,4-35,37,39,41-42H2,1-3H3,(H,66,67)(H,56,59,65)(H,57,58,63,64)
InChIKey
HKDIRIMRCFSASP-UHFFFAOYSA-N
Compound name
[5-[5-fluoro-4-(octadecylamino)-2-oxopyrimidin-1-yl]-2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1050.6545 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1051.6618 322.5
[M+Na]+ 1073.6437 326.3
[M-H]- 1049.6472 318.0
[M+NH4]+ 1068.6883 322.3
[M+K]+ 1089.6177 317.2
[M+H-H2O]+ 1033.6518 304.9
[M+HCOO]- 1095.6527 322.1
[M+CH3COO]- 1109.6684 342.7
[M+Na-2H]- 1071.6292 329.8
[M]+ 1050.6540 330.5
[M]- 1050.6550 330.5
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.