CID 456107

Nsc680413

Structural Information

Molecular Formula
C35H57N8O10P
SMILES
CCCCCCCCCCCCCCCCNC1=NC(=O)N(C=C1)[C@H]2C[C@@H]([C@H](O2)CO)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)C)N=[N+]=[N-]
InChI
InChI=1S/C35H57N8O10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-37-30-17-19-42(34(46)38-30)32-21-27(28(23-44)51-32)53-54(48,49)50-24-29-26(40-41-36)20-31(52-29)43-22-25(2)33(45)39-35(43)47/h17,19,22,26-29,31-32,44H,3-16,18,20-21,23-24H2,1-2H3,(H,48,49)(H,37,38,46)(H,39,45,47)/t26-,27-,28+,29+,31+,32+/m0/s1
InChIKey
MVKANEBAOURNSV-WBHIJQGLSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-[4-(hexadecylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

780.39355 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.40083 267.1
[M+Na]+ 803.38277 271.1
[M-H]- 779.38627 262.5
[M+NH4]+ 798.42737 268.5
[M+K]+ 819.35671 268.3
[M+H-H2O]+ 763.39081 253.4
[M+HCOO]- 825.39175 269.5
[M+CH3COO]- 839.40740 292.3
[M+Na-2H]- 801.36822 283.2
[M]+ 780.39300 286.6
[M]- 780.39410 286.6
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.