CID 3002052

Nsc680411

Structural Information

Molecular Formula
C35H56N5O11P
SMILES
CCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2CC[C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3CO)N4C=C(C(=O)NC4=O)C
InChI
InChI=1S/C35H56N5O11P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-30(42)36-29-19-20-39(34(44)37-29)31-18-17-26(49-31)24-48-52(46,47)51-27-21-32(50-28(27)23-41)40-22-25(2)33(43)38-35(40)45/h19-20,22,26-28,31-32,41H,3-18,21,23-24H2,1-2H3,(H,46,47)(H,38,43,45)(H,36,37,42,44)/t26-,27-,28+,31+,32+/m0/s1
InChIKey
AOIOGQFDIDKNEZ-IIYBCFIJSA-N
Compound name
[(2S,5R)-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl [(2R,3S,5R)-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

1
References

0
Patents

753.3714 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.37868 258.7
[M+Na]+ 776.36062 262.4
[M-H]- 752.36412 252.9
[M+NH4]+ 771.40522 258.3
[M+K]+ 792.33456 256.5
[M+H-H2O]+ 736.36866 242.8
[M+HCOO]- 798.36960 259.6
[M+CH3COO]- 812.38525 284.9
[M+Na-2H]- 774.34607 261.5
[M]+ 753.37085 261.9
[M]- 753.37195 261.9
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

No patent data available for this compound.