CID 499305

Nsc669256

Structural Information

Molecular Formula
C29H53ClN2O12P2
SMILES
CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OP(=O)(O)OC[C@H]1[C@@H](C[C@H](O1)N2C=C(C(=O)NC2=O)C)O)Cl
InChI
InChI=1S/C29H53ClN2O12P2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-40-20-24(30)21-41-45(36,37)44-46(38,39)42-22-26-25(33)18-27(43-26)32-19-23(2)28(34)31-29(32)35/h19,24-27,33H,3-18,20-22H2,1-2H3,(H,36,37)(H,38,39)(H,31,34,35)/t24?,25-,26+,27+/m1/s1
InChIKey
RDUNIJYOOPTOPY-FPOJHQRRSA-N
Compound name
[(2-chloro-3-hexadecoxypropoxy)-hydroxyphosphoryl] [(2S,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

718.27625 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.28353 246.1
[M+Na]+ 741.26547 252.0
[M-H]- 717.26897 246.1
[M+NH4]+ 736.31007 252.3
[M+K]+ 757.23941 243.5
[M+H-H2O]+ 701.27351 232.3
[M+HCOO]- 763.27445 268.2
[M+CH3COO]- 777.29010 270.4
[M+Na-2H]- 739.25092 226.2
[M]+ 718.27570 248.5
[M]- 718.27680 248.5
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.