CID 469787

Methyl 2-methyl-3-[[[(2s,5r)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate

Structural Information

Molecular Formula
C21H27N4O10P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=O)(NCC(C)C(=O)OC)OC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C21H27N4O10P/c1-13(20(27)32-3)10-22-36(31,35-16-6-4-15(5-7-16)25(29)30)33-12-17-8-9-18(34-17)24-11-14(2)19(26)23-21(24)28/h4-7,11,13,17-18H,8-10,12H2,1-3H3,(H,22,31)(H,23,26,28)/t13?,17-,18+,36?/m0/s1
InChIKey
ICAPPMRTETUUDR-JDBFCFGHSA-N
Compound name
methyl 2-methyl-3-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

526.1465 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.15378 211.3
[M+Na]+ 549.13572 211.7
[M-H]- 525.13922 217.0
[M+NH4]+ 544.18032 212.0
[M+K]+ 565.10966 208.6
[M+H-H2O]+ 509.14376 203.3
[M+HCOO]- 571.14470 232.3
[M+CH3COO]- 585.16035 237.3
[M+Na-2H]- 547.12117 213.4
[M]+ 526.14595 213.8
[M]- 526.14705 213.8
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.