CID 87216

N-isopentyladenosine

Structural Information

Molecular Formula
C15H23N5O4
SMILES
CC(C)CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C15H23N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h6-9,11-12,15,21-23H,3-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
InChIKey
AYGMJXUCSYBOMJ-SDBHATRESA-N
Compound name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbutylamino)purin-9-yl]oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

278
Patents

337.17502 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.182296 179.0
[M+Na]+ 360.164238 186.6
[M-H]- 336.167744 179.5
[M+NH4]+ 355.208843 188.6
[M+K]+ 376.138178 183.4
[M+H-H2O]+ 320.172280 170.7
[M+HCOO]- 382.173221 192.9
[M+CH3COO]- 396.188871 207.8
[M+Na-2H]- 358.149686 178.2
[M]+ 337.17447142 181.1
[M]- 337.17556858 181.1
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