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]+ 365.19318 185.4
[M+Na]+ 387.17512 192.3
[M-H]- 363.17862 186.8
[M+NH4]+ 382.21972 194.0
[M+K]+ 403.14906 188.9
[M+H-H2O]+ 347.18316 176.4
[M+HCOO]- 409.18410 201.1
[M+CH3COO]- 423.19975 216.5
[M+Na-2H]- 385.16057 184.5
[M]+ 364.18535 187.2
[M]- 364.18645 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.