CID 483471

Hexadecyloxypropyl-adefovir

Structural Information

Molecular Formula
C27H50N5O5P
SMILES
CCCCCCCCCCCCCCCCOCCCOP(=O)(COCCN1C=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C27H50N5O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-35-19-16-20-37-38(33,34)24-36-21-17-32-23-31-25-26(28)29-22-30-27(25)32/h22-23H,2-21,24H2,1H3,(H,33,34)(H2,28,29,30)
InChIKey
VXARBLVMQSRVFX-UHFFFAOYSA-N
Compound name
2-(6-aminopurin-9-yl)ethoxymethyl-(3-hexadecoxypropoxy)phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

63
Patents

555.355 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.36228 241.9
[M+Na]+ 578.34422 241.9
[M-H]- 554.34772 235.8
[M+NH4]+ 573.38882 242.9
[M+K]+ 594.31816 237.2
[M+H-H2O]+ 538.35226 227.3
[M+HCOO]- 600.35320 259.9
[M+CH3COO]- 614.36885 253.0
[M+Na-2H]- 576.32967 238.2
[M]+ 555.35445 254.0
[M]- 555.35555 254.0
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

patents stripe