CID 44178675

Benzyl (2s)-2-[[[(2s,5r)-5-(2,4-dioxopyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-(1-naphthyloxy)phosphoryl]amino]propanoate

Structural Information

Molecular Formula
C29H30N3O8P
SMILES
C[C@@H](C(=O)OCC1=CC=CC=C1)NP(=O)(OC[C@@H]2CC[C@@H](O2)N3C=CC(=O)NC3=O)OC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C29H30N3O8P/c1-20(28(34)37-18-21-8-3-2-4-9-21)31-41(36,40-25-13-7-11-22-10-5-6-12-24(22)25)38-19-23-14-15-27(39-23)32-17-16-26(33)30-29(32)35/h2-13,16-17,20,23,27H,14-15,18-19H2,1H3,(H,31,36)(H,30,33,35)/t20-,23-,27+,41?/m0/s1
InChIKey
AHEWLNNYTHSFBL-QBKKTMQTSA-N
Compound name
benzyl (2S)-2-[[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

579.17706 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.18434 229.2
[M+Na]+ 602.16628 229.7
[M-H]- 578.16978 237.4
[M+NH4]+ 597.21088 228.3
[M+K]+ 618.14022 228.7
[M+H-H2O]+ 562.17432 214.4
[M+HCOO]- 624.17526 246.8
[M+CH3COO]- 638.19091 253.1
[M+Na-2H]- 600.15173 227.1
[M]+ 579.17651 231.2
[M]- 579.17761 231.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.