CID 454672

O-(p-tolyl)-n(meocoet)po3nh azt

Structural Information

Molecular Formula
C21H27N6O8P
SMILES
CC1=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/C21H27N6O8P/c1-12-5-7-15(8-6-12)35-36(31,25-14(3)20(29)32-4)33-11-17-16(24-26-22)9-18(34-17)27-10-13(2)19(28)23-21(27)30/h5-8,10,14,16-18H,9,11H2,1-4H3,(H,25,31)(H,23,28,30)/t14-,16-,17+,18+,36?/m0/s1
InChIKey
JMIJPVZSOQDYPP-HRYPOOSBSA-N
Compound name
methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

522.1628 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.17008 214.5
[M+Na]+ 545.15202 216.1
[M-H]- 521.15552 223.0
[M+NH4]+ 540.19662 216.7
[M+K]+ 561.12596 211.6
[M+H-H2O]+ 505.16006 205.6
[M+HCOO]- 567.16100 241.1
[M+CH3COO]- 581.17665 246.8
[M+Na-2H]- 543.13747 218.1
[M]+ 522.16225 216.4
[M]- 522.16335 216.4
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.