CID 5496075

184031-35-4

Structural Information

Molecular Formula
C26H26Br2N3O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(N[C@@H](C)C(=O)OCC3=CC=CC=C3)OC4=C(C=C(C=C4)Br)Br
InChI
InChI=1S/C26H26Br2N3O8P/c1-16-13-31(26(34)29-24(16)32)23-11-9-20(38-23)15-37-40(35,39-22-10-8-19(27)12-21(22)28)30-17(2)25(33)36-14-18-6-4-3-5-7-18/h3-13,17,20,23H,14-15H2,1-2H3,(H,30,35)(H,29,32,34)/t17-,20-,23+,40?/m0/s1
InChIKey
CBZLXRMDIUCXHF-YVHOABIKSA-N
Compound name
benzyl (2S)-2-[[(2,4-dibromophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

696.9824 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.98968 234.6
[M+Na]+ 719.97162 238.2
[M-H]- 695.97512 244.1
[M+NH4]+ 715.01622 236.8
[M+K]+ 735.94556 227.0
[M+H-H2O]+ 679.97966 236.2
[M+HCOO]- 741.98060 246.9
[M+CH3COO]- 755.99625 257.6
[M+Na-2H]- 717.95707 230.9
[M]+ 696.98185 270.7
[M]- 696.98295 270.7
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.