PubChemLite - Ara-a 5'-palmitate (C26H43N5O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O

InChI

InChI=1S/C26H43N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(32)35-16-19-22(33)23(34)26(36-19)31-18-30-21-24(27)28-17-29-25(21)31/h17-19,22-23,26,33-34H,2-16H2,1H3,(H2,27,28,29)/t19-,22-,23+,26-/m1/s1

InChIKey

FFNKNBGAWJAPGI-BLZYYQICSA-N

Compound name

[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	506.33370	226.5
[M+Na]+	528.31564	229.3
[M-H]-	504.31914	225.9
[M+NH4]+	523.36024	229.4
[M+K]+	544.28958	224.7
[M+H-H2O]+	488.32368	216.0
[M+HCOO]-	550.32462	237.8
[M+CH3COO]-	564.34027	241.8
[M+Na-2H]-	526.30109	220.2
[M]+	505.32587	233.3
[M]-	505.32697	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.33370

226.5

[M+Na]+

528.31564

229.3

[M-H]-

504.31914

225.9

[M+NH4]+

523.36024

229.4

[M+K]+

544.28958

224.7

[M+H-H2O]+

488.32368

216.0

[M+HCOO]-

550.32462

237.8

[M+CH3COO]-

564.34027

241.8

[M+Na-2H]-

526.30109

220.2

[M]+

505.32587

233.3

[M]-

505.32697

233.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ara-a 5'-palmitate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe