CID 10279357

Bisphosphocin nu-3

Structural Information

Molecular Formula
C18H32N2O11P2
SMILES
CCCCOP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)OP(=O)(O)OCCCC
InChI
InChI=1S/C18H32N2O11P2/c1-4-6-8-27-32(23,24)29-12-15-14(31-33(25,26)28-9-7-5-2)10-16(30-15)20-11-13(3)17(21)19-18(20)22/h11,14-16H,4-10,12H2,1-3H3,(H,23,24)(H,25,26)(H,19,21,22)/t14-,15+,16+/m0/s1
InChIKey
ZXQBUNYVGNOEBQ-ARFHVFGLSA-N
Compound name
[(2R,3S,5R)-3-[butoxy(hydroxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

514.14813 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.15541 209.9
[M+Na]+ 537.13735 213.0
[M+NH4]+ 532.18195 211.0
[M+K]+ 553.11129 217.2
[M-H]- 513.14085 204.5
[M+Na-2H]- 535.12280 205.9
[M]+ 514.14758 207.7
[M]- 514.14868 207.7
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

patents stripe