CID 5479423

O(cl3et)-n(bzocoet)po3nh azt

Structural Information

Molecular Formula
C22H26Cl3N6O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](C)C(=O)OCC3=CC=CC=C3)OCC(Cl)(Cl)Cl)N=[N+]=[N-]
InChI
InChI=1S/C22H26Cl3N6O8P/c1-13-9-31(21(34)27-19(13)32)18-8-16(28-30-26)17(39-18)11-37-40(35,38-12-22(23,24)25)29-14(2)20(33)36-10-15-6-4-3-5-7-15/h3-7,9,14,16-18H,8,10-12H2,1-2H3,(H,29,35)(H,27,32,34)/t14-,16-,17+,18+,40?/m0/s1
InChIKey
MJHBEYNLHVWZLC-ADNXSISBSA-N
Compound name
benzyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.0615 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.06878 238.3
[M+Na]+ 661.05072 239.2
[M-H]- 637.05422 244.8
[M+NH4]+ 656.09532 237.9
[M+K]+ 677.02466 233.6
[M+H-H2O]+ 621.05876 231.6
[M+HCOO]- 683.05970 248.1
[M+CH3COO]- 697.07535 257.3
[M+Na-2H]- 659.03617 241.6
[M]+ 638.06095 243.7
[M]- 638.06205 243.7
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.