CID 11135653

Hexadecanoyl-amp(1-)

Structural Information

Molecular Formula
C26H44N5O8P
SMILES
CCCCCCCCCCCCCCCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C26H44N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(32)39-40(35,36)37-16-19-22(33)23(34)26(38-19)31-18-30-21-24(27)28-17-29-25(21)31/h17-19,22-23,26,33-34H,2-16H2,1H3,(H,35,36)(H2,27,28,29)/t19-,22-,23-,26-/m1/s1
InChIKey
CMRDSXPYXCUXMI-VJUOEERUSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

585.2927 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.29998 240.5
[M+Na]+ 608.28192 240.2
[M-H]- 584.28542 237.6
[M+NH4]+ 603.32652 239.1
[M+K]+ 624.25586 238.7
[M+H-H2O]+ 568.28996 228.4
[M+HCOO]- 630.29090 253.7
[M+CH3COO]- 644.30655 253.3
[M+Na-2H]- 606.26737 233.3
[M]+ 585.29215 248.2
[M]- 585.29325 248.2
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.