CID 5481292

Oph-n(nhexocoet)po3nh azt

Structural Information

Molecular Formula
C25H35N6O8P
SMILES
CCCCCCOC(=O)[C@H](C)NP(=O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OC3=CC=CC=C3
InChI
InChI=1S/C25H35N6O8P/c1-4-5-6-10-13-36-24(33)18(3)29-40(35,39-19-11-8-7-9-12-19)37-16-21-20(28-30-26)14-22(38-21)31-15-17(2)23(32)27-25(31)34/h7-9,11-12,15,18,20-22H,4-6,10,13-14,16H2,1-3H3,(H,29,35)(H,27,32,34)/t18-,20-,21+,22+,40?/m0/s1
InChIKey
PFKBOKFTXPCENW-SKFIWXLKSA-N
Compound name
hexyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.2254 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.23268 231.3
[M+Na]+ 601.21462 230.0
[M-H]- 577.21812 238.6
[M+NH4]+ 596.25922 230.8
[M+K]+ 617.18856 225.0
[M+H-H2O]+ 561.22266 221.3
[M+HCOO]- 623.22360 256.4
[M+CH3COO]- 637.23925 257.0
[M+Na-2H]- 599.20007 233.7
[M]+ 578.22485 233.9
[M]- 578.22595 233.9
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.