CID 5479419

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

Structural Information

Molecular Formula
C22H29N6O8P
SMILES
CCC1=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/C22H29N6O8P/c1-5-15-6-8-16(9-7-15)36-37(32,26-14(3)21(30)33-4)34-12-18-17(25-27-23)10-19(35-18)28-11-13(2)20(29)24-22(28)31/h6-9,11,14,17-19H,5,10,12H2,1-4H3,(H,26,32)(H,24,29,31)/t14-,17-,18+,19+,37?/m0/s1
InChIKey
MBLCDGJHXUBXBV-YZXLXNRXSA-N
Compound name
methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-ethylphenoxy)phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

536.17847 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.18575 219.0
[M+Na]+ 559.16769 220.1
[M-H]- 535.17119 227.3
[M+NH4]+ 554.21229 220.6
[M+K]+ 575.14163 215.5
[M+H-H2O]+ 519.17573 209.9
[M+HCOO]- 581.17667 245.2
[M+CH3COO]- 595.19232 249.7
[M+Na-2H]- 557.15314 222.2
[M]+ 536.17792 221.2
[M]- 536.17902 221.2
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.