CID 5481209

2',3',-dideoxy-2',3'-didehydrothymidine-5'-(phenyl cyclohexylmethoxyalaninyl)phosphoramidate

Structural Information

Molecular Formula
C26H34N3O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(N[C@@H](C)C(=O)OCC3CCCCC3)OC4=CC=CC=C4
InChI
InChI=1S/C26H34N3O8P/c1-18-15-29(26(32)27-24(18)30)23-14-13-22(36-23)17-35-38(33,37-21-11-7-4-8-12-21)28-19(2)25(31)34-16-20-9-5-3-6-10-20/h4,7-8,11-15,19-20,22-23H,3,5-6,9-10,16-17H2,1-2H3,(H,28,33)(H,27,30,32)/t19-,22-,23+,38?/m0/s1
InChIKey
VHTAYTZROSRPLR-CFPMFFHXSA-N
Compound name
cyclohexylmethyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

547.2084 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.21568 222.6
[M+Na]+ 570.19762 221.8
[M-H]- 546.20112 229.5
[M+NH4]+ 565.24222 222.5
[M+K]+ 586.17156 221.4
[M+H-H2O]+ 530.20566 208.7
[M+HCOO]- 592.20660 239.4
[M+CH3COO]- 606.22225 247.3
[M+Na-2H]- 568.18307 217.7
[M]+ 547.20785 222.8
[M]- 547.20895 222.8
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.