CID 397132

Nsc704531

Structural Information

Molecular Formula
C74H125N9O17P2S
SMILES
CCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)C2CCC(O2)COP(=O)(O)OCC3C(CC(O3)N4C=CC(=NC4=O)NC(=O)CCCCCCCCCCCCCCC)OP(=O)(O)OCC5OC(CS5)N6C=CC(=NC6=O)NC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C74H125N9O17P2S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-65(84)75-62-48-51-81(72(87)78-62)68-47-46-59(97-68)55-94-101(90,91)95-56-61-60(54-69(98-61)82-52-49-63(79-73(82)88)76-66(85)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)100-102(92,93)96-57-71-99-70(58-103-71)83-53-50-64(80-74(83)89)77-67(86)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h48-53,59-61,68-71H,4-47,54-58H2,1-3H3,(H,90,91)(H,92,93)(H,75,78,84,87)(H,76,79,85,88)(H,77,80,86,89)
InChIKey
OZFXXICYFYRQFQ-UHFFFAOYSA-N
Compound name
[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]-3-[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1505.839 Da
Monoisotopic Mass

17.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1506.8463 381.1
[M+Na]+ 1528.8282 386.3
[M-H]- 1504.8317 379.6
[M+NH4]+ 1523.8728 381.7
[M+K]+ 1544.8022 376.8
[M+H-H2O]+ 1488.8363 364.3
[M+HCOO]- 1550.8372 380.0
[M+CH3COO]- 1564.8529 380.2
[M+Na-2H]- 1526.8137 386.6
[M]+ 1505.8385 392.1
[M]- 1505.8395 392.1
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.