CID 461274

Myr-d4ttp

Structural Information

Molecular Formula
C24H41N2O14P3
SMILES
CCCCCCCCCCCCCC(=O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1C=C[C@@H](O1)N2C=C(C(=O)NC2=O)C
InChI
InChI=1S/C24H41N2O14P3/c1-3-4-5-6-7-8-9-10-11-12-13-14-22(27)38-42(32,33)40-43(34,35)39-41(30,31)36-18-20-15-16-21(37-20)26-17-19(2)23(28)25-24(26)29/h15-17,20-21H,3-14,18H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)(H,25,28,29)/t20-,21+/m0/s1
InChIKey
WKYIVGKSIQXIHF-LEWJYISDSA-N
Compound name
[hydroxy-[hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.17706 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.18434 238.5
[M+Na]+ 697.16628 244.4
[M-H]- 673.16978 243.4
[M+NH4]+ 692.21088 247.7
[M+K]+ 713.14022 232.1
[M+H-H2O]+ 657.17432 217.0
[M+HCOO]- 719.17526 263.5
[M+CH3COO]- 733.19091 261.2
[M+Na-2H]- 695.15173 218.2
[M]+ 674.17651 241.0
[M]- 674.17761 241.0
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.