CID 443200

4-cdp-2-c-methyl-d-erythritol 2-phosphate

Structural Information

Molecular Formula
C14H26N3O17P3
SMILES
C[C@](CO)([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O)OP(=O)(O)O
InChI
InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)/t7-,8-,10-,11-,12-,14+/m1/s1
InChIKey
HTJXTKBIUVFUAR-XHIBXCGHSA-N
Compound name
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,4-dihydroxy-3-methyl-3-phosphonooxybutyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

478
Patents

601.0475 Da
Monoisotopic Mass

-7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.05478 206.4
[M+Na]+ 624.03672 210.6
[M+NH4]+ 619.08132 207.6
[M+K]+ 640.01066 209.9
[M-H]- 600.04022 200.8
[M+Na-2H]- 622.02217 209.7
[M]+ 601.04695 205.3
[M]- 601.04805 205.3
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