CID 3044931

Adenosine-5'-(n-hexyl)carboxamide hemihydrate

Structural Information

Molecular Formula
C16H24N6O4
SMILES
CCCCCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C16H24N6O4/c1-2-3-4-5-6-18-15(25)12-10(23)11(24)16(26-12)22-8-21-9-13(17)19-7-20-14(9)22/h7-8,10-12,16,23-24H,2-6H2,1H3,(H,18,25)(H2,17,19,20)/t10-,11+,12-,16+/m0/s1
InChIKey
REJSWSGRGOCNSY-MEQWQQMJSA-N
Compound name
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-hexyl-3,4-dihydroxyoxolane-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.1859 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.193176 185.4
[M+Na]+ 387.175118 192.3
[M-H]- 363.178624 186.8
[M+NH4]+ 382.219723 194.0
[M+K]+ 403.149058 188.9
[M+H-H2O]+ 347.183160 176.4
[M+HCOO]- 409.184101 201.1
[M+CH3COO]- 423.199751 216.5
[M+Na-2H]- 385.160566 184.5
[M]+ 364.18535142 187.2
[M]- 364.18644858 187.2
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.