CID 135480736

97845-83-5

Structural Information

Molecular Formula
C26H45N5O4
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(CCN1C=NC2=C1N=C(NC2=O)N)CO
InChI
InChI=1S/C26H45N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(33)35-19-21(18-32)16-17-31-20-28-23-24(31)29-26(27)30-25(23)34/h20-21,32H,2-19H2,1H3,(H3,27,29,30,34)
InChIKey
NKEHBFXBUNABAD-UHFFFAOYSA-N
Compound name
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

491.34717 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.35445 225.1
[M+Na]+ 514.33639 227.4
[M-H]- 490.33989 219.7
[M+NH4]+ 509.38099 228.0
[M+K]+ 530.31033 220.8
[M+H-H2O]+ 474.34443 213.9
[M+HCOO]- 536.34537 237.1
[M+CH3COO]- 550.36102 240.3
[M+Na-2H]- 512.32184 220.9
[M]+ 491.34662 232.4
[M]- 491.34772 232.4
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