CID 454686

N,n'-diet(nh)2po2 azt

Structural Information

Molecular Formula
C16H28N7O5P
SMILES
CCCNP(=O)(NCCC)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-]
InChI
InChI=1S/C16H28N7O5P/c1-4-6-18-29(26,19-7-5-2)27-10-13-12(21-22-17)8-14(28-13)23-9-11(3)15(24)20-16(23)25/h9,12-14H,4-8,10H2,1-3H3,(H2,18,19,26)(H,20,24,25)/t12-,13+,14+/m0/s1
InChIKey
CYQQLMSWNSIGBG-BFHYXJOUSA-N
Compound name
1-[(2R,4S,5S)-4-azido-5-[bis(propylamino)phosphoryloxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.18896 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.19624 196.1
[M+Na]+ 452.17818 198.8
[M-H]- 428.18168 201.1
[M+NH4]+ 447.22278 202.8
[M+K]+ 468.15212 192.5
[M+H-H2O]+ 412.18622 188.0
[M+HCOO]- 474.18716 225.6
[M+CH3COO]- 488.20281 233.0
[M+Na-2H]- 450.16363 201.7
[M]+ 429.18841 196.0
[M]- 429.18951 196.0
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.