CID 5479424

Oet-n(bzocoet)po3nh azt

Structural Information

Molecular Formula
C22H29N6O8P
SMILES
CCOP(=O)(N[C@@H](C)C(=O)OCC1=CC=CC=C1)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)N=[N+]=[N-]
InChI
InChI=1S/C22H29N6O8P/c1-4-34-37(32,26-15(3)21(30)33-12-16-8-6-5-7-9-16)35-13-18-17(25-27-23)10-19(36-18)28-11-14(2)20(29)24-22(28)31/h5-9,11,15,17-19H,4,10,12-13H2,1-3H3,(H,26,32)(H,24,29,31)/t15-,17-,18+,19+,37?/m0/s1
InChIKey
AUMJPZLPXRQPKJ-JBPZKYBDSA-N
Compound name
benzyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-ethoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.17847 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.18575 217.9
[M+Na]+ 559.16769 218.1
[M-H]- 535.17119 225.9
[M+NH4]+ 554.21229 219.2
[M+K]+ 575.14163 213.5
[M+H-H2O]+ 519.17573 208.5
[M+HCOO]- 581.17667 244.2
[M+CH3COO]- 595.19232 248.3
[M+Na-2H]- 557.15314 221.7
[M]+ 536.17792 219.7
[M]- 536.17902 219.7
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.