CID 496139

Nsc680415

Structural Information

Molecular Formula
C35H58N5O12P
SMILES
CCCCCCCCCCCCCCCCNC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OC3CC(OC3CO)N4C=C(C(=O)NC4=O)C)O)O
InChI
InChI=1S/C35H58N5O12P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-36-28-17-19-39(34(45)37-28)33-31(43)30(42)27(51-33)23-49-53(47,48)52-25-20-29(50-26(25)22-41)40-21-24(2)32(44)38-35(40)46/h17,19,21,25-27,29-31,33,41-43H,3-16,18,20,22-23H2,1-2H3,(H,47,48)(H,36,37,45)(H,38,44,46)/t25?,26?,27-,29?,30-,31-,33-/m1/s1
InChIKey
OPOZHFCXOFMQOA-RDQNWDRJSA-N
Compound name
[(2R,3S,4R,5R)-5-[4-(hexadecylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

771.38196 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.38924 263.1
[M+Na]+ 794.37118 266.9
[M-H]- 770.37468 256.5
[M+NH4]+ 789.41578 262.5
[M+K]+ 810.34512 261.8
[M+H-H2O]+ 754.37922 248.2
[M+HCOO]- 816.38016 263.7
[M+CH3COO]- 830.39581 287.3
[M+Na-2H]- 792.35663 265.9
[M]+ 771.38141 263.8
[M]- 771.38251 263.8
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.