CID 454674

O(4prph)-n(meocoet)po3nh azt

Structural Information

Molecular Formula
C23H31N6O8P
SMILES
CCCC1=CC=C(C=C1)OP(=O)(N[C@@H](C)C(=O)OC)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)N=[N+]=[N-]
InChI
InChI=1S/C23H31N6O8P/c1-5-6-16-7-9-17(10-8-16)37-38(33,27-15(3)22(31)34-4)35-13-19-18(26-28-24)11-20(36-19)29-12-14(2)21(30)25-23(29)32/h7-10,12,15,18-20H,5-6,11,13H2,1-4H3,(H,27,33)(H,25,30,32)/t15-,18-,19+,20+,38?/m0/s1
InChIKey
TWAWSOJBOMOJCD-CWIODLENSA-N
Compound name
methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-propylphenoxy)phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

550.1941 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.20138 223.5
[M+Na]+ 573.18332 224.1
[M-H]- 549.18682 231.6
[M+NH4]+ 568.22792 224.5
[M+K]+ 589.15726 219.4
[M+H-H2O]+ 533.19136 214.2
[M+HCOO]- 595.19230 249.4
[M+CH3COO]- 609.20795 252.6
[M+Na-2H]- 571.16877 226.2
[M]+ 550.19355 226.0
[M]- 550.19465 226.0
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

No patent data available for this compound.