CID 3013441

5'-choline phosphate-3'-azido deoxythymidine

Structural Information

Molecular Formula
C15H26N6O7P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OCC[N+](C)(C)C)N=[N+]=[N-]
InChI
InChI=1S/C15H25N6O7P/c1-10-8-20(15(23)17-14(10)22)13-7-11(18-19-16)12(28-13)9-27-29(24,25)26-6-5-21(2,3)4/h8,11-13H,5-7,9H2,1-4H3,(H-,17,22,23,24,25)/p+1/t11-,12+,13+/m0/s1
InChIKey
KBSXNKNEMXEZOR-YNEHKIRRSA-O
Compound name
2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.16006 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.16734 191.1
[M+Na]+ 456.14928 194.6
[M-H]- 432.15278 196.9
[M+NH4]+ 451.19388 225.6
[M+K]+ 472.12322 184.4
[M+H-H2O]+ 416.15732 187.2
[M+HCOO]- 478.15826 253.2
[M+CH3COO]- 492.17391 221.6
[M+Na-2H]- 454.13473 203.1
[M]+ 433.15951 191.4
[M]- 433.16061 191.4
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.