CID 5496084

L-asparagine, n2-[[[(2s,5r)-5-(3,4-dihydro-5-methyl-2,4-dioxo-1(2h)-pyrimidinyl)-2,5-dihydro-2-furanyl]methoxy]phenoxyphosphinyl]-, methyl ester

Structural Information

Molecular Formula
C21H25N4O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(N[C@@H](CC(=O)N)C(=O)OC)OC3=CC=CC=C3
InChI
InChI=1S/C21H25N4O9P/c1-13-11-25(21(29)23-19(13)27)18-9-8-15(33-18)12-32-35(30,34-14-6-4-3-5-7-14)24-16(10-17(22)26)20(28)31-2/h3-9,11,15-16,18H,10,12H2,1-2H3,(H2,22,26)(H,24,30)(H,23,27,29)/t15-,16-,18+,35?/m0/s1
InChIKey
USYYXWCZAOAKCC-BIHBUDNUSA-N
Compound name
methyl (2S)-4-amino-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.13593 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.14321 210.0
[M+Na]+ 531.12515 211.9
[M-H]- 507.12865 215.2
[M+NH4]+ 526.16975 211.5
[M+K]+ 547.09909 212.9
[M+H-H2O]+ 491.13319 197.2
[M+HCOO]- 553.13413 231.4
[M+CH3COO]- 567.14978 243.1
[M+Na-2H]- 529.11060 207.3
[M]+ 508.13538 213.9
[M]- 508.13648 213.9
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.