CID 452783

2'-(2-butylamino)-2'-deoxyadenosine

Structural Information

Molecular Formula
C14H22N6O3
SMILES
CCC(C)N[C@@H]1[C@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)CO)O
InChI
InChI=1S/C14H22N6O3/c1-3-7(2)19-9-11(22)8(4-21)23-14(9)20-6-18-10-12(15)16-5-17-13(10)20/h5-9,11,14,19,21-22H,3-4H2,1-2H3,(H2,15,16,17)/t7?,8-,9-,11+,14-/m1/s1
InChIKey
FLWDFNRCXTYRGD-FANCQLLMSA-N
Compound name
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(butan-2-ylamino)-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.17532 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.182596 175.4
[M+Na]+ 345.164538 183.2
[M-H]- 321.168044 177.0
[M+NH4]+ 340.209143 185.8
[M+K]+ 361.138478 180.1
[M+H-H2O]+ 305.172580 166.7
[M+HCOO]- 367.173521 191.4
[M+CH3COO]- 381.189171 209.6
[M+Na-2H]- 343.149986 175.2
[M]+ 322.17477142 175.9
[M]- 322.17586858 175.9
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.