CID 477415

5-hydroxy-2'-deoxycytidine 5'-triphosphate

Structural Information

Molecular Formula
C9H16N3O14P3
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C9H16N3O14P3/c10-8-5(14)2-12(9(15)11-8)7-1-4(13)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,4,6-7,13-14H,1,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6+,7+/m0/s1
InChIKey
APWMGTRTGVBXNC-UBKIQSJTSA-N
Compound name
[[(2R,3S,5R)-5-(4-amino-5-hydroxy-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

91
Patents

482.98453 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.99181 188.4
[M+Na]+ 505.97375 192.5
[M-H]- 481.97725 185.3
[M+NH4]+ 501.01835 188.4
[M+K]+ 521.94769 188.0
[M+H-H2O]+ 465.98179 175.1
[M+HCOO]- 527.98273 191.4
[M+CH3COO]- 541.99838 225.5
[M+Na-2H]- 503.95920 192.0
[M]+ 482.98398 177.5
[M]- 482.98508 177.5
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