CID 512725

5-butyltubercidin

Structural Information

Molecular Formula
C15H22N4O4
SMILES
CCCCC1=CN(C2=NC=NC(=C12)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C15H22N4O4/c1-2-3-4-8-5-19(14-10(8)13(16)17-7-18-14)15-12(22)11(21)9(6-20)23-15/h5,7,9,11-12,15,20-22H,2-4,6H2,1H3,(H2,16,17,18)/t9-,11-,12-,15-/m1/s1
InChIKey
SEADMXXWLAJNQJ-SDBHATRESA-N
Compound name
(2R,3R,4S,5R)-2-(4-amino-5-butylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.1641 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.17138 175.5
[M+Na]+ 345.15332 184.3
[M-H]- 321.15682 177.0
[M+NH4]+ 340.19792 187.2
[M+K]+ 361.12726 180.4
[M+H-H2O]+ 305.16136 168.1
[M+HCOO]- 367.16230 191.1
[M+CH3COO]- 381.17795 204.8
[M+Na-2H]- 343.13877 174.3
[M]+ 322.16355 177.1
[M]- 322.16465 177.1
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.