CID 49767014

Nsc704532

Structural Information

Molecular Formula
C54H92N8O16P2
SMILES
CCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2CC[C@H](O2)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)C)N=[N+]=[N-])OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C54H92N8O16P2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-48(63)56-47-34-35-61(53(66)57-47)49-33-32-43(76-49)38-72-79(68,69)73-39-44(77-51(64)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)40-74-80(70,71)75-41-46-45(59-60-55)36-50(78-46)62-37-42(3)52(65)58-54(62)67/h34-35,37,43-46,49-50H,4-33,36,38-41H2,1-3H3,(H,68,69)(H,70,71)(H,58,65,67)(H,56,57,63,66)/t43-,44?,45-,46+,49+,50+/m0/s1
InChIKey
LHFYWUGUKRMYCY-UTDJSOESSA-N
Compound name
[1-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-[[(2S,5R)-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropan-2-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1170.6106 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1171.6179 328.2
[M+Na]+ 1193.5998 330.8
[M-H]- 1169.6033 328.1
[M+NH4]+ 1188.6444 329.5
[M+K]+ 1209.5738 323.8
[M+H-H2O]+ 1153.6079 312.6
[M+HCOO]- 1215.6088 329.1
[M+CH3COO]- 1229.6245 351.6
[M+Na-2H]- 1191.5853 346.7
[M]+ 1170.6101 345.6
[M]- 1170.6111 345.6
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.