CID 6913293

Cytoros

Structural Information

Molecular Formula
C46H87N3O13P2S
SMILES
CCCCCCCCCCCCCCCCCCSCC(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C46H87N3O13P2S/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35-65-38-39(60-42(50)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2)36-58-63(54,55)62-64(56,57)59-37-40-43(51)44(52)45(61-40)49-34-33-41(47)48-46(49)53/h33-34,39-40,43-45,51-52H,3-32,35-38H2,1-2H3,(H,54,55)(H,56,57)(H2,47,48,53)/t39?,40-,43-,44+,45-/m1/s1
InChIKey
JJULHOZRTCDZOH-JGJFOBQESA-N
Compound name
[1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-octadecylsulfanylpropan-2-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

8064
Patents

983.54346 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 984.55074 314.9
[M+Na]+ 1006.5327 316.0
[M-H]- 982.53618 307.9
[M+NH4]+ 1001.5773 319.2
[M+K]+ 1022.5066 314.2
[M+H-H2O]+ 966.54072 297.5
[M+HCOO]- 1028.5417 322.8
[M+CH3COO]- 1042.5573 320.9
[M+Na-2H]- 1004.5181 285.6
[M]+ 983.54291 316.9
[M]- 983.54401 316.9
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

patents stripe